5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride

C66H91Cl3N12O5 — CID 158375661

IUPAC5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride
SMILESCC(C)OC(=O)OC(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)N1CCC(CCC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1.Cl.Clc1cnc(NC2CCC(CCC3CCNCC3)CC2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C31H41ClN6O.C25H32ClN5.C10H17NO4.ClH/c1-37(2)17-5-8-29(39)38-18-15-23(16-19-38)10-9-22-11-13-24(14-12-22)35-31-34-21-27(32)30(36-31)26-20-33-28-7-4-3-6-25(26)28;26-22-16-29-25(31-24(22)21-15-28-23-4-2-1-3-20(21)23)30-19-9-7-17(8-10-19)5-6-18-11-13-27-14-12-18;1-8(2)14-10(13)15-9(12)6-5-7-11(3)4;/h3-8,20-24,33H,9-19H2,1-2H3,(H,34,35,36);1-4,15-19,27-28H,5-14H2,(H,29,30,31);5-6,8H,7H2,1-4H3;1H/b8-5+;;6-5+;
InChIKeyDHAXHGKDKKBBIL-ZPJKLRALSA-N
MW1238.89 g/mol
LogP14.03
Rot. Bonds19

About 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride

5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride (PubChem CID 158375661) has the molecular formula C66H91Cl3N12O5 and a molecular weight of 1238.89 g/mol. Its IUPAC name is 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride.

Molecular Properties

Compound Name5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride
PubChem CID158375661
Molecular FormulaC66H91Cl3N12O5
Molecular Weight1238.89 g/mol
Exact Mass1236.63
IUPAC Name5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride
SMILESCC(C)OC(=O)OC(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)N1CCC(CCC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1.Cl.Clc1cnc(NC2CCC(CCC3CCNCC3)CC2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C31H41ClN6O.C25H32ClN5.C10H17NO4.ClH/c1-37(2)17-5-8-29(39)38-18-15-23(16-19-38)10-9-22-11-13-24(14-12-22)35-31-34-21-27(32)30(36-31)26-20-33-28-7-4-3-6-25(26)28;26-22-16-29-25(31-24(22)21-15-28-23-4-2-1-3-20(21)23)30-19-9-7-17(8-10-19)5-6-18-11-13-27-14-12-18;1-8(2)14-10(13)15-9(12)6-5-7-11(3)4;/h3-8,20-24,33H,9-19H2,1-2H3,(H,34,35,36);1-4,15-19,27-28H,5-14H2,(H,29,30,31);5-6,8H,7H2,1-4H3;1H/b8-5+;;6-5+;
InChIKeyDHAXHGKDKKBBIL-ZPJKLRALSA-N
XLogP14.03
TPSA198.62 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.89
LogP ≤ 514.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride?
The IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride (CID 158375661) is 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride.
What is the SMILES notation for 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride?
The canonical SMILES for 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride is CC(C)OC(=O)OC(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)N1CCC(CCC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1.Cl.Clc1cnc(NC2CCC(CCC3CCNCC3)CC2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride?
The InChIKey is DHAXHGKDKKBBIL-ZPJKLRALSA-N. The full InChI is InChI=1S/C31H41ClN6O.C25H32ClN5.C10H17NO4.ClH/c1-37(2)17-5-8-29(39)38-18-15-23(16-19-38)10-9-22-11-13-24(14-12-22)35-31-34-21-27(32)30(36-31)26-20-33-28-7-4-3-6-25(26)28;26-22-16-29-25(31-24(22)21-15-28-23-4-2-1-3-20(21)23)30-19-9-7-17(8-10-19)5-6-18-11-13-27-14-12-18;1-8(2)14-10(13)15-9(12)6-5-7-11(3)4;/h3-8,20-24,33H,9-19H2,1-2H3,(H,34,35,36);1-4,15-19,27-28H,5-14H2,(H,29,30,31);5-6,8H,7H2,1-4H3;1H/b8-5+;;6-5+;.
What are the key properties of 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride?
5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride has a molecular weight of 1238.89 g/mol, XLogP of 14.03, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1H-indol-3-yl)-N-[4-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine;(E)-1-[4-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propan-2-yloxycarbonyl (E)-4-(dimethylamino)but-2-enoate;hydrochloride is sourced from PubChem (CID 158375661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).