4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one

C29H28N8O4S — CID 71136315

IUPAC4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one
SMILESCC1=CN(C(=O)c2c[nH][nH]c2=O)[C@@H](CCc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)C1
InChIInChI=1S/C29H28N8O4S/c1-17-12-20(36(16-17)29(39)22-14-32-35-28(22)38)9-11-24-25(42(2,40)41)26(30)37-27(34-24)21(15-33-37)19-8-10-23(31-13-19)18-6-4-3-5-7-18/h3-8,10,13-16,20H,9,11-12,30H2,1-2H3,(H2,32,35,38)/t20-/m0/s1
InChIKeyMZLDLMNHCSSQOJ-FQEVSTJZSA-N
MW584.66 g/mol
LogP3.21
Rot. Bonds7

About 4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one

4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one (PubChem CID 71136315) has the molecular formula C29H28N8O4S and a molecular weight of 584.66 g/mol. Its IUPAC name is 4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one
PubChem CID71136315
Molecular FormulaC29H28N8O4S
Molecular Weight584.66 g/mol
Exact Mass584.20
IUPAC Name4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one
SMILESCC1=CN(C(=O)c2c[nH][nH]c2=O)[C@@H](CCc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)C1
InChIInChI=1S/C29H28N8O4S/c1-17-12-20(36(16-17)29(39)22-14-32-35-28(22)38)9-11-24-25(42(2,40)41)26(30)37-27(34-24)21(15-33-37)19-8-10-23(31-13-19)18-6-4-3-5-7-18/h3-8,10,13-16,20H,9,11-12,30H2,1-2H3,(H2,32,35,38)/t20-/m0/s1
InChIKeyMZLDLMNHCSSQOJ-FQEVSTJZSA-N
XLogP3.21
TPSA172.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one (CID 71136315) is 4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one is CC1=CN(C(=O)c2c[nH][nH]c2=O)[C@@H](CCc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)C1.
What is the InChIKey of 4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one?
The InChIKey is MZLDLMNHCSSQOJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28N8O4S/c1-17-12-20(36(16-17)29(39)22-14-32-35-28(22)38)9-11-24-25(42(2,40)41)26(30)37-27(34-24)21(15-33-37)19-8-10-23(31-13-19)18-6-4-3-5-7-18/h3-8,10,13-16,20H,9,11-12,30H2,1-2H3,(H2,32,35,38)/t20-/m0/s1.
What are the key properties of 4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one?
4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one has a molecular weight of 584.66 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[2-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71136315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).