2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one

C24H23F3N8O3S — CID 118440767

IUPAC2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cn3)c(=O)n([C@@H](C)C(F)(F)F)c2n1
InChIInChI=1S/C24H23F3N8O3S/c1-12-18(19(14-4-5-14)32-11-31-12)20-30-10-17-22(34-20)35(13(2)24(25,26)27)23(36)21(33-17)29-8-15-6-7-16(9-28-15)39(3,37)38/h6-7,9-11,13-14H,4-5,8H2,1-3H3,(H,29,33)/t13-/m0/s1
InChIKeyWUBFLLFOLZPPAC-ZDUSSCGKSA-N
MW560.56 g/mol
LogP3.36
Rot. Bonds7

About 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (PubChem CID 118440767) has the molecular formula C24H23F3N8O3S and a molecular weight of 560.56 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
PubChem CID118440767
Molecular FormulaC24H23F3N8O3S
Molecular Weight560.56 g/mol
Exact Mass560.16
IUPAC Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cn3)c(=O)n([C@@H](C)C(F)(F)F)c2n1
InChIInChI=1S/C24H23F3N8O3S/c1-12-18(19(14-4-5-14)32-11-31-12)20-30-10-17-22(34-20)35(13(2)24(25,26)27)23(36)21(33-17)29-8-15-6-7-16(9-28-15)39(3,37)38/h6-7,9-11,13-14H,4-5,8H2,1-3H3,(H,29,33)/t13-/m0/s1
InChIKeyWUBFLLFOLZPPAC-ZDUSSCGKSA-N
XLogP3.36
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (CID 118440767) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cn3)c(=O)n([C@@H](C)C(F)(F)F)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
The InChIKey is WUBFLLFOLZPPAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23F3N8O3S/c1-12-18(19(14-4-5-14)32-11-31-12)20-30-10-17-22(34-20)35(13(2)24(25,26)27)23(36)21(33-17)29-8-15-6-7-16(9-28-15)39(3,37)38/h6-7,9-11,13-14H,4-5,8H2,1-3H3,(H,29,33)/t13-/m0/s1.
What are the key properties of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one has a molecular weight of 560.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is sourced from PubChem (CID 118440767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).