4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide

C30H41N9O2 — CID 123701422

About 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide

4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide (PubChem CID 123701422) has the molecular formula C30H41N9O2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
• PubChem CID: 123701422
• Molecular Formula: C30H41N9O2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.34
• IUPAC Name: 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
• SMILES: CCCNc1nc(Nc2ccc3nn(C)cc3c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C
• InChI: InChI=1S/C30H41N9O2/c1-7-16-31-28-23(20-33-30(35-28)34-25-14-15-26-24(19-25)21-38(5)36-26)12-9-8-10-17-32-29(41)22(2)39(6)27(40)13-11-18-37(3)4/h11,13-15,19-22H,7-8,10,16-18H2,1-6H3,(H,32,41)(H2,31,33,34,35)/t22-/m0/s1
• InChIKey: ANSTZMMSYWUXQN-QFIPXVFZSA-N
• XLogP: 3.14
• TPSA: 120.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide (CID 123701422) is 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide.

What is the SMILES notation for 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide is CCCNc1nc(Nc2ccc3nn(C)cc3c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C.

What is the InChIKey of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?

The InChIKey is ANSTZMMSYWUXQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H41N9O2/c1-7-16-31-28-23(20-33-30(35-28)34-25-14-15-26-24(19-25)21-38(5)36-26)12-9-8-10-17-32-29(41)22(2)39(6)27(40)13-11-18-37(3)4/h11,13-15,19-22H,7-8,10,16-18H2,1-6H3,(H,32,41)(H2,31,33,34,35)/t22-/m0/s1.

What are the key properties of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?

4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide has a molecular weight of 559.72 g/mol, XLogP of 3.14, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide is sourced from PubChem (CID 123701422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).