N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide

C28H28N6O3S — CID 25114422

IUPACN-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1
InChIInChI=1S/C28H28N6O3S/c1-19-5-8-22(31-27(35)20-6-9-24(10-7-20)38(2,36)37)16-26(19)33-28-30-12-11-25(32-28)21-15-23(18-29-17-21)34-13-3-4-14-34/h5-12,15-18H,3-4,13-14H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyLOHURZBWLRDMRF-UHFFFAOYSA-N
MW528.64 g/mol
LogP4.85
Rot. Bonds7

About N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide

N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide (PubChem CID 25114422) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide
PubChem CID25114422
Molecular FormulaC28H28N6O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC NameN-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1
InChIInChI=1S/C28H28N6O3S/c1-19-5-8-22(31-27(35)20-6-9-24(10-7-20)38(2,36)37)16-26(19)33-28-30-12-11-25(32-28)21-15-23(18-29-17-21)34-13-3-4-14-34/h5-12,15-18H,3-4,13-14H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyLOHURZBWLRDMRF-UHFFFAOYSA-N
XLogP4.85
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide (CID 25114422) is N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide is Cc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1.
What is the InChIKey of N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide?
The InChIKey is LOHURZBWLRDMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-19-5-8-22(31-27(35)20-6-9-24(10-7-20)38(2,36)37)16-26(19)33-28-30-12-11-25(32-28)21-15-23(18-29-17-21)34-13-3-4-14-34/h5-12,15-18H,3-4,13-14H2,1-2H3,(H,31,35)(H,30,32,33).
What are the key properties of N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide?
N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide has a molecular weight of 528.64 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 25114422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).