(3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C23H21ClN6O5S — CID 146226188

IUPAC(3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)CCN1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)[nH]c(=O)c1Cl
InChIInChI=1S/C23H21ClN6O5S/c1-14-12-28(23(32)33)10-11-29(14)21-18(24)22(31)27-19(26-21)17-13-30(20-16(17)8-5-9-25-20)36(34,35)15-6-3-2-4-7-15/h2-9,13-14H,10-12H2,1H3,(H,32,33)(H,26,27,31)/t14-/m1/s1
InChIKeySUDSRCNLBYFUQB-CQSZACIVSA-N
MW528.98 g/mol
LogP2.87
Rot. Bonds4

About (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146226188) has the molecular formula C23H21ClN6O5S and a molecular weight of 528.98 g/mol. Its IUPAC name is (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146226188
Molecular FormulaC23H21ClN6O5S
Molecular Weight528.98 g/mol
Exact Mass528.10
IUPAC Name(3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)CCN1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)[nH]c(=O)c1Cl
InChIInChI=1S/C23H21ClN6O5S/c1-14-12-28(23(32)33)10-11-29(14)21-18(24)22(31)27-19(26-21)17-13-30(20-16(17)8-5-9-25-20)36(34,35)15-6-3-2-4-7-15/h2-9,13-14H,10-12H2,1H3,(H,32,33)(H,26,27,31)/t14-/m1/s1
InChIKeySUDSRCNLBYFUQB-CQSZACIVSA-N
XLogP2.87
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.98
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
CID 67156341
4-[5-chloro-2-(4-chloro-1,3-thiazol-5-yl)-6-oxo-1H-pyrimidin-4-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid
CID 137276155
4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 137289092
[1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87197139
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid
CID 138491022
[4-(8-chloropyrido[2,3-d]pyridazin-5-yl)-3-methylpiperazin-1-yl]-phenylmethanone
CID 76585158
[(3R)-4-[5-(4-chloro-2-fluorophenyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25224709
4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid
CID 87561009
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
CID 66888894
N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline
CID 141161136
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
CID 135027937

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146226188) is (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)CCN1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)[nH]c(=O)c1Cl.
What is the InChIKey of (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is SUDSRCNLBYFUQB-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21ClN6O5S/c1-14-12-28(23(32)33)10-11-29(14)21-18(24)22(31)27-19(26-21)17-13-30(20-16(17)8-5-9-25-20)36(34,35)15-6-3-2-4-7-15/h2-9,13-14H,10-12H2,1H3,(H,32,33)(H,26,27,31)/t14-/m1/s1.
What are the key properties of (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 528.98 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-chloro-6-oxo-1H-pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146226188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).