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

C28H28N6O3S — CID 142783298

IUPAC3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide
SMILESCc1ccc(-c2cc(C(N)=O)ccc2S(C)(=O)=O)cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1
InChIInChI=1S/C28H28N6O3S/c1-18-5-6-19(23-14-20(27(29)35)7-8-26(23)38(2,36)37)15-25(18)33-28-31-10-9-24(32-28)21-13-22(17-30-16-21)34-11-3-4-12-34/h5-10,13-17H,3-4,11-12H2,1-2H3,(H2,29,35)(H,31,32,33)
InChIKeyOBFJQHPFLNKGNR-UHFFFAOYSA-N
MW528.64 g/mol
LogP4.36
Rot. Bonds7

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

3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide (PubChem CID 142783298) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is 3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide
PubChem CID142783298
Molecular FormulaC28H28N6O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC Name3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide
SMILESCc1ccc(-c2cc(C(N)=O)ccc2S(C)(=O)=O)cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1
InChIInChI=1S/C28H28N6O3S/c1-18-5-6-19(23-14-20(27(29)35)7-8-26(23)38(2,36)37)15-25(18)33-28-31-10-9-24(32-28)21-13-22(17-30-16-21)34-11-3-4-12-34/h5-10,13-17H,3-4,11-12H2,1-2H3,(H2,29,35)(H,31,32,33)
InChIKeyOBFJQHPFLNKGNR-UHFFFAOYSA-N
XLogP4.36
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide
CID 25114422
4-methyl-3-N-[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 59198045
[4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
CID 174610525
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 59198168
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
CID 59198021
(4-cyclopentylpiperazin-1-yl)-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanone
CID 67214224
4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590
guanidine;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride
CID 173080648
4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155688874
morpholin-4-yl-[4-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 117078709
methanesulfonic acid;4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 86595339

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of 3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide (CID 142783298) is 3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for 3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for 3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide is Cc1ccc(-c2cc(C(N)=O)ccc2S(C)(=O)=O)cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1.
What is the InChIKey of 3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide?
The InChIKey is OBFJQHPFLNKGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-18-5-6-19(23-14-20(27(29)35)7-8-26(23)38(2,36)37)15-25(18)33-28-31-10-9-24(32-28)21-13-22(17-30-16-21)34-11-3-4-12-34/h5-10,13-17H,3-4,11-12H2,1-2H3,(H2,29,35)(H,31,32,33).
What are the key properties of 3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide?
3-[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 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 142783298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).