2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one

C27H32N8O4S — CID 118440354

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C)C(C)C)c2=O)nc1
InChIInChI=1S/C27H32N8O4S/c1-6-40(37,38)19-10-9-18(28-12-19)11-29-24-27(36)35(16(4)15(2)3)25-20(33-24)13-30-23(34-25)21-22(17-7-8-17)31-14-32-26(21)39-5/h9-10,12-17H,6-8,11H2,1-5H3,(H,29,33)/t16-/m1/s1
InChIKeyGYCNFUZSEJLGGX-MRXNPFEDSA-N
MW564.67 g/mol
LogP3.55
Rot. Bonds10

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one (PubChem CID 118440354) has the molecular formula C27H32N8O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one
PubChem CID118440354
Molecular FormulaC27H32N8O4S
Molecular Weight564.67 g/mol
Exact Mass564.23
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C)C(C)C)c2=O)nc1
InChIInChI=1S/C27H32N8O4S/c1-6-40(37,38)19-10-9-18(28-12-19)11-29-24-27(36)35(16(4)15(2)3)25-20(33-24)13-30-23(34-25)21-22(17-7-8-17)31-14-32-26(21)39-5/h9-10,12-17H,6-8,11H2,1-5H3,(H,29,33)/t16-/m1/s1
InChIKeyGYCNFUZSEJLGGX-MRXNPFEDSA-N
XLogP3.55
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one (CID 118440354) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C)C(C)C)c2=O)nc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one?
The InChIKey is GYCNFUZSEJLGGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H32N8O4S/c1-6-40(37,38)19-10-9-18(28-12-19)11-29-24-27(36)35(16(4)15(2)3)25-20(33-24)13-30-23(34-25)21-22(17-7-8-17)31-14-32-26(21)39-5/h9-10,12-17H,6-8,11H2,1-5H3,(H,29,33)/t16-/m1/s1.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one has a molecular weight of 564.67 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-3-methylbutan-2-yl]pteridin-7-one is sourced from PubChem (CID 118440354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).