4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride

C70H90ClN17O7 — CID 165063036

About 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride

4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride (PubChem CID 165063036) has the molecular formula C70H90ClN17O7 and a molecular weight of 1317.05 g/mol. Its IUPAC name is 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride.

Molecular Properties

• Compound Name: 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride
• PubChem CID: 165063036
• Molecular Formula: C70H90ClN17O7
• Molecular Weight: 1317.05 g/mol
• Exact Mass: 1315.69
• IUPAC Name: 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride
• SMILES: C.CN(C)C/C=C/C(=O)C[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)O.Cl.N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C35H42N8O3.C28H32N8O2.C6H11NO2.CH4.ClH/c1-41(2)13-4-6-29(44)19-25-5-3-14-42(22-25)23-26-11-12-36-32(20-26)35(45)39-28-9-7-27(8-10-28)31-21-30-33(40-31)37-24-38-34(30)43-15-17-46-18-16-43;29-21-2-1-9-35(17-21)16-19-7-8-30-25(14-19)28(37)33-22-5-3-20(4-6-22)24-15-23-26(34-24)31-18-32-27(23)36-10-12-38-13-11-36;1-7(2)5-3-4-6(8)9;;/h4,6-12,20-21,24-25H,3,5,13-19,22-23H2,1-2H3,(H,39,45)(H,37,38,40);3-8,14-15,18,21H,1-2,9-13,16-17,29H2,(H,33,37)(H,31,32,34);3-4H,5H2,1-2H3,(H,8,9);1H4;1H/b6-4+;;4-3+;;/t25-;21-;;;/m01.../s1
• InChIKey: GPZLTZFCMRWHGE-BJGOCNEPSA-N
• XLogP: 8.68
• TPSA: 285.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1317.05
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride?

The IUPAC name of 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride (CID 165063036) is 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride.

What is the SMILES notation for 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride?

The canonical SMILES for 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride is C.CN(C)C/C=C/C(=O)C[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)O.Cl.N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride?

The InChIKey is GPZLTZFCMRWHGE-BJGOCNEPSA-N. The full InChI is InChI=1S/C35H42N8O3.C28H32N8O2.C6H11NO2.CH4.ClH/c1-41(2)13-4-6-29(44)19-25-5-3-14-42(22-25)23-26-11-12-36-32(20-26)35(45)39-28-9-7-27(8-10-28)31-21-30-33(40-31)37-24-38-34(30)43-15-17-46-18-16-43;29-21-2-1-9-35(17-21)16-19-7-8-30-25(14-19)28(37)33-22-5-3-20(4-6-22)24-15-23-26(34-24)31-18-32-27(23)36-10-12-38-13-11-36;1-7(2)5-3-4-6(8)9;;/h4,6-12,20-21,24-25H,3,5,13-19,22-23H2,1-2H3,(H,39,45)(H,37,38,40);3-8,14-15,18,21H,1-2,9-13,16-17,29H2,(H,33,37)(H,31,32,34);3-4H,5H2,1-2H3,(H,8,9);1H4;1H/b6-4+;;4-3+;;/t25-;21-;;;/m01.../s1.

What are the key properties of 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride?

4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride has a molecular weight of 1317.05 g/mol, XLogP of 8.68, 20 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride is sourced from PubChem (CID 165063036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).