4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide

C28H30N9O2PS — CID 144819388

About 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide

4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide (PubChem CID 144819388) has the molecular formula C28H30N9O2PS and a molecular weight of 587.65 g/mol. Its IUPAC name is 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide
• PubChem CID: 144819388
• Molecular Formula: C28H30N9O2PS
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.20
• IUPAC Name: 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide
• SMILES: [H]/P=C(\c1ccc(C(=O)Nc2ncc(C#N)s2)cc1)c1c(N)ncnc1NC1CCN(C(=O)/C=C/CN(C)C2CC2)C1
• InChI: InChI=1S/C28H30N9O2PS/c1-36(20-8-9-20)11-2-3-22(38)37-12-10-19(15-37)34-26-23(25(30)32-16-33-26)24(40)17-4-6-18(7-5-17)27(39)35-28-31-14-21(13-29)41-28/h2-7,14,16,19-20,40H,8-12,15H2,1H3,(H,31,35,39)(H3,30,32,33,34)/b3-2+
• InChIKey: IDZWENKOBIYWGN-NSCUHMNNSA-N
• XLogP: 3.01
• TPSA: 153.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide (CID 144819388) is 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide is [H]/P=C(\c1ccc(C(=O)Nc2ncc(C#N)s2)cc1)c1c(N)ncnc1NC1CCN(C(=O)/C=C/CN(C)C2CC2)C1.

What is the InChIKey of 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide?

The InChIKey is IDZWENKOBIYWGN-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H30N9O2PS/c1-36(20-8-9-20)11-2-3-22(38)37-12-10-19(15-37)34-26-23(25(30)32-16-33-26)24(40)17-4-6-18(7-5-17)27(39)35-28-31-14-21(13-29)41-28/h2-7,14,16,19-20,40H,8-12,15H2,1H3,(H,31,35,39)(H3,30,32,33,34)/b3-2+.

What are the key properties of 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide?

4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide has a molecular weight of 587.65 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 144819388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).