6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide

C25H27N9O3S — CID 118440519

IUPAC6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(N)(=O)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIInChI=1S/C25H27N9O3S/c1-13-20(21(16-5-6-16)31-12-30-13)22-29-11-19-24(33-22)34(14(2)15-3-4-15)25(35)23(32-19)28-9-17-7-8-18(10-27-17)38(26,36)37/h7-8,10-12,14-16H,3-6,9H2,1-2H3,(H,28,32)(H2,26,36,37)/t14-/m0/s1
InChIKeyILKRYSYMBZSZDW-AWEZNQCLSA-N
MW533.62 g/mol
LogP2.45
Rot. Bonds8

About 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide

6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide (PubChem CID 118440519) has the molecular formula C25H27N9O3S and a molecular weight of 533.62 g/mol. Its IUPAC name is 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
PubChem CID118440519
Molecular FormulaC25H27N9O3S
Molecular Weight533.62 g/mol
Exact Mass533.20
IUPAC Name6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(N)(=O)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIInChI=1S/C25H27N9O3S/c1-13-20(21(16-5-6-16)31-12-30-13)22-29-11-19-24(33-22)34(14(2)15-3-4-15)25(35)23(32-19)28-9-17-7-8-18(10-27-17)38(26,36)37/h7-8,10-12,14-16H,3-6,9H2,1-2H3,(H,28,32)(H2,26,36,37)/t14-/m0/s1
InChIKeyILKRYSYMBZSZDW-AWEZNQCLSA-N
XLogP2.45
TPSA171.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
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-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide (CID 118440519) is 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(N)(=O)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1.
What is the InChIKey of 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
The InChIKey is ILKRYSYMBZSZDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27N9O3S/c1-13-20(21(16-5-6-16)31-12-30-13)22-29-11-19-24(33-22)34(14(2)15-3-4-15)25(35)23(32-19)28-9-17-7-8-18(10-27-17)38(26,36)37/h7-8,10-12,14-16H,3-6,9H2,1-2H3,(H,28,32)(H2,26,36,37)/t14-/m0/s1.
What are the key properties of 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide?
6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide has a molecular weight of 533.62 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-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 118440519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).