6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide

C24H27N9O3S — CID 118440422

IUPAC6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
SMILESCC[C@H](C)n1c(=O)c(NCc2ccc(S(N)(=O)=O)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21
InChIInChI=1S/C24H27N9O3S/c1-4-13(2)33-23-18(11-28-21(32-23)19-14(3)29-12-30-20(19)15-5-6-15)31-22(24(33)34)27-9-16-7-8-17(10-26-16)37(25,35)36/h7-8,10-13,15H,4-6,9H2,1-3H3,(H,27,31)(H2,25,35,36)/t13-/m0/s1
InChIKeyLRVZTOQRHCTCGZ-ZDUSSCGKSA-N
MW521.61 g/mol
LogP2.45
Rot. Bonds8

About 6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide

6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide (PubChem CID 118440422) has the molecular formula C24H27N9O3S and a molecular weight of 521.61 g/mol. Its IUPAC name is 6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
PubChem CID118440422
Molecular FormulaC24H27N9O3S
Molecular Weight521.61 g/mol
Exact Mass521.20
IUPAC Name6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
SMILESCC[C@H](C)n1c(=O)c(NCc2ccc(S(N)(=O)=O)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21
InChIInChI=1S/C24H27N9O3S/c1-4-13(2)33-23-18(11-28-21(32-23)19-14(3)29-12-30-20(19)15-5-6-15)31-22(24(33)34)27-9-16-7-8-17(10-26-16)37(25,35)36/h7-8,10-13,15H,4-6,9H2,1-3H3,(H,27,31)(H2,25,35,36)/t13-/m0/s1
InChIKeyLRVZTOQRHCTCGZ-ZDUSSCGKSA-N
XLogP2.45
TPSA171.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide (CID 118440422) is 6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide is CC[C@H](C)n1c(=O)c(NCc2ccc(S(N)(=O)=O)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21.
What is the InChIKey of 6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
The InChIKey is LRVZTOQRHCTCGZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27N9O3S/c1-4-13(2)33-23-18(11-28-21(32-23)19-14(3)29-12-30-20(19)15-5-6-15)31-22(24(33)34)27-9-16-7-8-17(10-26-16)37(25,35)36/h7-8,10-13,15H,4-6,9H2,1-3H3,(H,27,31)(H2,25,35,36)/t13-/m0/s1.
What are the key properties of 6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide has a molecular weight of 521.61 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 118440422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).