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

C23H33N7O4S — CID 72793532

IUPAC2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CCNC2)n1
InChIInChI=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-/m0/s1
InChIKeyPUVADVGBMMQLRI-SFHVURJKSA-N
MW503.63 g/mol
LogP1.74
Rot. Bonds10

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

2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide (PubChem CID 72793532) 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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
PubChem CID72793532
Molecular FormulaC23H33N7O4S
Molecular Weight503.63 g/mol
Exact Mass503.23
IUPAC Name2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CCNC2)n1
InChIInChI=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-/m0/s1
InChIKeyPUVADVGBMMQLRI-SFHVURJKSA-N
XLogP1.74
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide (CID 72793532) is 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is PUVADVGBMMQLRI-SFHVURJKSA-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-/m0/s1.
What are the key properties of 2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-[[(3S)-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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 72793532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).