N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride

C63H77Cl3N16O5 — CID 158299064

About N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride

N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride (PubChem CID 158299064) has the molecular formula C63H77Cl3N16O5 and a molecular weight of 1244.77 g/mol. Its IUPAC name is N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride.

Molecular Properties

• Compound Name: N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride
• PubChem CID: 158299064
• Molecular Formula: C63H77Cl3N16O5
• Molecular Weight: 1244.77 g/mol
• Exact Mass: 1242.53
• IUPAC Name: N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride
• SMILES: C.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2C[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)O)cc1.CN1C[C@@H](N)C[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.Cl
• InChI: InChI=1S/C31H35ClN8O2.C18H21ClN6.C13H16N2O3.CH4.ClH/c1-39(2)14-6-9-28(41)35-21-12-10-20(11-13-21)30(42)36-22-15-23(19-40(3)18-22)37-31-34-17-26(32)29(38-31)25-16-33-27-8-5-4-7-24(25)27;1-25-9-11(20)6-12(10-25)23-18-22-8-15(19)17(24-18)14-7-21-16-5-3-2-4-13(14)16;1-15(2)9-3-4-12(16)14-11-7-5-10(6-8-11)13(17)18;;/h4-13,16-17,22-23,33H,14-15,18-19H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);2-5,7-8,11-12,21H,6,9-10,20H2,1H3,(H,22,23,24);3-8H,9H2,1-2H3,(H,14,16)(H,17,18);1H4;1H/b9-6+;;4-3+;;/t22-,23+;11-,12+;;;/m00.../s1
• InChIKey: ITOCWBJKVJXDJR-QHGRALNOSA-N
• XLogP: 9.47
• TPSA: 270.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1244.77
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride?

The IUPAC name of N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride (CID 158299064) is N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride.

What is the SMILES notation for N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride?

The canonical SMILES for N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride is C.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2C[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)O)cc1.CN1C[C@@H](N)C[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.Cl.

What is the InChIKey of N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride?

The InChIKey is ITOCWBJKVJXDJR-QHGRALNOSA-N. The full InChI is InChI=1S/C31H35ClN8O2.C18H21ClN6.C13H16N2O3.CH4.ClH/c1-39(2)14-6-9-28(41)35-21-12-10-20(11-13-21)30(42)36-22-15-23(19-40(3)18-22)37-31-34-17-26(32)29(38-31)25-16-33-27-8-5-4-7-24(25)27;1-25-9-11(20)6-12(10-25)23-18-22-8-15(19)17(24-18)14-7-21-16-5-3-2-4-13(14)16;1-15(2)9-3-4-12(16)14-11-7-5-10(6-8-11)13(17)18;;/h4-13,16-17,22-23,33H,14-15,18-19H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);2-5,7-8,11-12,21H,6,9-10,20H2,1H3,(H,22,23,24);3-8H,9H2,1-2H3,(H,14,16)(H,17,18);1H4;1H/b9-6+;;4-3+;;/t22-,23+;11-,12+;;;/m00.../s1.

What are the key properties of N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride?

N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride has a molecular weight of 1244.77 g/mol, XLogP of 9.47, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(3S,5R)-5-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methylpiperidine-3,5-diamine;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoic acid;methane;hydrochloride is sourced from PubChem (CID 158299064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).