2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide

C23H33N7O4S — CID 72793469

About 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide

2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide (PubChem CID 72793469) has the molecular formula C23H33N7O4S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 72793469
• Molecular Formula: C23H33N7O4S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
• SMILES: CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@@H]2CCNC2)n1
• InChI: InChI=1S/C23H33N7O4S/c1-2-3-9-25-23-26-16-20(21(29-23)27-18-8-10-24-15-18)22(31)28-17-4-6-19(7-5-17)35(32,33)30-11-13-34-14-12-30/h4-7,16,18,24H,2-3,8-15H2,1H3,(H,28,31)(H2,25,26,27,29)/t18-/m1/s1
• InChIKey: PUVADVGBMMQLRI-GOSISDBHSA-N
• XLogP: 1.74
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide (CID 72793469) is 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@@H]2CCNC2)n1.

What is the InChIKey of 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is PUVADVGBMMQLRI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H33N7O4S/c1-2-3-9-25-23-26-16-20(21(29-23)27-18-8-10-24-15-18)22(31)28-17-4-6-19(7-5-17)35(32,33)30-11-13-34-14-12-30/h4-7,16,18,24H,2-3,8-15H2,1H3,(H,28,31)(H2,25,26,27,29)/t18-/m1/s1.

What are the key properties of 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?

2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 1.74, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 72793469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).