1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)

C142H198N24O10 — CID 158253953

IUPAC1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)
SMILESCCC(OC)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1.CCOC(=O)CC1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1.COCCC1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1.Cc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(C)CC4)C3)c2c1.Cc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(C)CC4)C3)c2c1.[2H]C1(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CCC(C(C)C)CC1
InChIInChI=1S/C25H34N4O3.C25H36N4O2.C24H34N4O2.C24H34N4O.2C22H30N4O/c1-3-32-24(31)12-18-5-7-20(8-6-18)29-14-19(15-29)11-21(30)13-26-25-22-10-17(2)4-9-23(22)27-16-28-25;1-4-24(31-3)19-6-8-20(9-7-19)29-14-18(15-29)12-21(30)13-26-25-22-11-17(2)5-10-23(22)27-16-28-25;1-17-3-8-23-22(11-17)24(27-16-26-23)25-13-21(29)12-19-14-28(15-19)20-6-4-18(5-7-20)9-10-30-2;1-16(2)19-5-7-20(8-6-19)28-13-18(14-28)11-21(29)12-25-24-22-10-17(3)4-9-23(22)26-15-27-24;2*1-15-3-6-18(7-4-15)26-12-17(13-26)10-19(27)11-23-22-20-9-16(2)5-8-21(20)24-14-25-22/h4,9-10,16,18-20H,3,5-8,11-15H2,1-2H3,(H,26,27,28);5,10-11,16,18-20,24H,4,6-9,12-15H2,1-3H3,(H,26,27,28);3,8,11,16,18-20H,4-7,9-10,12-15H2,1-2H3,(H,25,26,27);4,9-10,15-16,18-20H,5-8,11-14H2,1-3H3,(H,25,26,27);2*5,8-9,14-15,17-18H,3-4,6-7,10-13H2,1-2H3,(H,23,24,25)/i;;;20D;;
InChIKeyGHAXYXQIJRWJEH-MICOFGTHSA-N
MW2402.31 g/mol
LogP23.91
Rot. Bonds46

About 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)

1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one) (PubChem CID 158253953) has the molecular formula C142H198N24O10 and a molecular weight of 2402.31 g/mol. Its IUPAC name is 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one).

Molecular Properties

Compound Name1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)
PubChem CID158253953
Molecular FormulaC142H198N24O10
Molecular Weight2402.31 g/mol
Exact Mass2400.58
IUPAC Name1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)
SMILESCCC(OC)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1.CCOC(=O)CC1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1.COCCC1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1.Cc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(C)CC4)C3)c2c1.Cc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(C)CC4)C3)c2c1.[2H]C1(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CCC(C(C)C)CC1
InChIInChI=1S/C25H34N4O3.C25H36N4O2.C24H34N4O2.C24H34N4O.2C22H30N4O/c1-3-32-24(31)12-18-5-7-20(8-6-18)29-14-19(15-29)11-21(30)13-26-25-22-10-17(2)4-9-23(22)27-16-28-25;1-4-24(31-3)19-6-8-20(9-7-19)29-14-18(15-29)12-21(30)13-26-25-22-11-17(2)5-10-23(22)27-16-28-25;1-17-3-8-23-22(11-17)24(27-16-26-23)25-13-21(29)12-19-14-28(15-19)20-6-4-18(5-7-20)9-10-30-2;1-16(2)19-5-7-20(8-6-19)28-13-18(14-28)11-21(29)12-25-24-22-10-17(3)4-9-23(22)26-15-27-24;2*1-15-3-6-18(7-4-15)26-12-17(13-26)10-19(27)11-23-22-20-9-16(2)5-8-21(20)24-14-25-22/h4,9-10,16,18-20H,3,5-8,11-15H2,1-2H3,(H,26,27,28);5,10-11,16,18-20,24H,4,6-9,12-15H2,1-3H3,(H,26,27,28);3,8,11,16,18-20H,4-7,9-10,12-15H2,1-2H3,(H,25,26,27);4,9-10,15-16,18-20H,5-8,11-14H2,1-3H3,(H,25,26,27);2*5,8-9,14-15,17-18H,3-4,6-7,10-13H2,1-2H3,(H,23,24,25)/i;;;20D;;
InChIKeyGHAXYXQIJRWJEH-MICOFGTHSA-N
XLogP23.91
TPSA393.48 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds46
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002402.31
LogP ≤ 523.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Analyze 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)?
The IUPAC name of 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one) (CID 158253953) is 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one).
What is the SMILES notation for 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)?
The canonical SMILES for 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one) is CCC(OC)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1.CCOC(=O)CC1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1.COCCC1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1.Cc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(C)CC4)C3)c2c1.Cc1ccc2ncnc(NCC(=O)CC3CN(C4CCC(C)CC4)C3)c2c1.[2H]C1(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CCC(C(C)C)CC1.
What is the InChIKey of 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)?
The InChIKey is GHAXYXQIJRWJEH-MICOFGTHSA-N. The full InChI is InChI=1S/C25H34N4O3.C25H36N4O2.C24H34N4O2.C24H34N4O.2C22H30N4O/c1-3-32-24(31)12-18-5-7-20(8-6-18)29-14-19(15-29)11-21(30)13-26-25-22-10-17(2)4-9-23(22)27-16-28-25;1-4-24(31-3)19-6-8-20(9-7-19)29-14-18(15-29)12-21(30)13-26-25-22-11-17(2)5-10-23(22)27-16-28-25;1-17-3-8-23-22(11-17)24(27-16-26-23)25-13-21(29)12-19-14-28(15-19)20-6-4-18(5-7-20)9-10-30-2;1-16(2)19-5-7-20(8-6-19)28-13-18(14-28)11-21(29)12-25-24-22-10-17(3)4-9-23(22)26-15-27-24;2*1-15-3-6-18(7-4-15)26-12-17(13-26)10-19(27)11-23-22-20-9-16(2)5-8-21(20)24-14-25-22/h4,9-10,16,18-20H,3,5-8,11-15H2,1-2H3,(H,26,27,28);5,10-11,16,18-20,24H,4,6-9,12-15H2,1-3H3,(H,26,27,28);3,8,11,16,18-20H,4-7,9-10,12-15H2,1-2H3,(H,25,26,27);4,9-10,15-16,18-20H,5-8,11-14H2,1-3H3,(H,25,26,27);2*5,8-9,14-15,17-18H,3-4,6-7,10-13H2,1-2H3,(H,23,24,25)/i;;;20D;;.
What are the key properties of 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one)?
1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one) has a molecular weight of 2402.31 g/mol, XLogP of 23.91, 46 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-deuterio-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;ethyl 2-[4-[3-[3-[(6-methylquinazolin-4-yl)amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]acetate;1-[1-[4-(2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;1-[1-[4-(1-methoxypropyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one;bis(1-[1-(4-methylcyclohexyl)azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one) is sourced from PubChem (CID 158253953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).