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

C24H28N10O3S — CID 118440461

IUPAC6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-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)nc(N)nc3C3CC3)nc21
InChIInChI=1S/C24H28N10O3S/c1-4-12(2)34-22-17(11-29-20(33-22)18-13(3)30-24(25)32-19(18)14-5-6-14)31-21(23(34)35)28-9-15-7-8-16(10-27-15)38(26,36)37/h7-8,10-12,14H,4-6,9H2,1-3H3,(H,28,31)(H2,25,30,32)(H2,26,36,37)/t12-/m1/s1
InChIKeyQIPLZIJWBLJTPU-GFCCVEGCSA-N
MW536.62 g/mol
LogP2.04
Rot. Bonds8

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

6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide (PubChem CID 118440461) has the molecular formula C24H28N10O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
PubChem CID118440461
Molecular FormulaC24H28N10O3S
Molecular Weight536.62 g/mol
Exact Mass536.21
IUPAC Name6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-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)nc(N)nc3C3CC3)nc21
InChIInChI=1S/C24H28N10O3S/c1-4-12(2)34-22-17(11-29-20(33-22)18-13(3)30-24(25)32-19(18)14-5-6-14)31-21(23(34)35)28-9-15-7-8-16(10-27-15)38(26,36)37/h7-8,10-12,14H,4-6,9H2,1-3H3,(H,28,31)(H2,25,30,32)(H2,26,36,37)/t12-/m1/s1
InChIKeyQIPLZIJWBLJTPU-GFCCVEGCSA-N
XLogP2.04
TPSA197.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide (CID 118440461) is 6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-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)nc(N)nc3C3CC3)nc21.
What is the InChIKey of 6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
The InChIKey is QIPLZIJWBLJTPU-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H28N10O3S/c1-4-12(2)34-22-17(11-29-20(33-22)18-13(3)30-24(25)32-19(18)14-5-6-14)31-21(23(34)35)28-9-15-7-8-16(10-27-15)38(26,36)37/h7-8,10-12,14H,4-6,9H2,1-3H3,(H,28,31)(H2,25,30,32)(H2,26,36,37)/t12-/m1/s1.
What are the key properties of 6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide has a molecular weight of 536.62 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 118440461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).