6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid

C51H70Cl2N10O3 — CID 158601055

IUPAC6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid
SMILESC.CC1(C(=O)Nc2ccc(CCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)nc2)CC1.CC1(C(=O)O)CC1.Nc1ccc(CCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIInChI=1S/C25H32ClN5O.C20H26ClN5.C5H8O2.CH4/c1-25(9-10-25)23(32)30-21-6-5-20(27-16-21)4-2-3-18-13-22(18)17-7-11-31(12-8-17)24-28-14-19(26)15-29-24;21-16-11-24-20(25-12-16)26-8-6-14(7-9-26)19-10-15(19)2-1-3-18-5-4-17(22)13-23-18;1-5(2-3-5)4(6)7;/h5-6,14-18,22H,2-4,7-13H2,1H3,(H,30,32);4-5,11-15,19H,1-3,6-10,22H2;2-3H2,1H3,(H,6,7);1H4/t18-,22-;15-,19-;;/m11../s1
InChIKeyHVQIVPGSPUAONA-MZIBAGIASA-N
MW942.09 g/mol
LogP10.63
Rot. Bonds15

About 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid

6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid (PubChem CID 158601055) has the molecular formula C51H70Cl2N10O3 and a molecular weight of 942.09 g/mol. Its IUPAC name is 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid
PubChem CID158601055
Molecular FormulaC51H70Cl2N10O3
Molecular Weight942.09 g/mol
Exact Mass940.50
IUPAC Name6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid
SMILESC.CC1(C(=O)Nc2ccc(CCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)nc2)CC1.CC1(C(=O)O)CC1.Nc1ccc(CCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIInChI=1S/C25H32ClN5O.C20H26ClN5.C5H8O2.CH4/c1-25(9-10-25)23(32)30-21-6-5-20(27-16-21)4-2-3-18-13-22(18)17-7-11-31(12-8-17)24-28-14-19(26)15-29-24;21-16-11-24-20(25-12-16)26-8-6-14(7-9-26)19-10-15(19)2-1-3-18-5-4-17(22)13-23-18;1-5(2-3-5)4(6)7;/h5-6,14-18,22H,2-4,7-13H2,1H3,(H,30,32);4-5,11-15,19H,1-3,6-10,22H2;2-3H2,1H3,(H,6,7);1H4/t18-,22-;15-,19-;;/m11../s1
InChIKeyHVQIVPGSPUAONA-MZIBAGIASA-N
XLogP10.63
TPSA176.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.09
LogP ≤ 510.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid (CID 158601055) is 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid is C.CC1(C(=O)Nc2ccc(CCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)nc2)CC1.CC1(C(=O)O)CC1.Nc1ccc(CCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1.
What is the InChIKey of 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid?
The InChIKey is HVQIVPGSPUAONA-MZIBAGIASA-N. The full InChI is InChI=1S/C25H32ClN5O.C20H26ClN5.C5H8O2.CH4/c1-25(9-10-25)23(32)30-21-6-5-20(27-16-21)4-2-3-18-13-22(18)17-7-11-31(12-8-17)24-28-14-19(26)15-29-24;21-16-11-24-20(25-12-16)26-8-6-14(7-9-26)19-10-15(19)2-1-3-18-5-4-17(22)13-23-18;1-5(2-3-5)4(6)7;/h5-6,14-18,22H,2-4,7-13H2,1H3,(H,30,32);4-5,11-15,19H,1-3,6-10,22H2;2-3H2,1H3,(H,6,7);1H4/t18-,22-;15-,19-;;/m11../s1.
What are the key properties of 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid?
6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid has a molecular weight of 942.09 g/mol, XLogP of 10.63, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;methane;1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 158601055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).