2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one

C26H30F3N9O3S — CID 146199339

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
SMILES[H]N=S(C)(=O)/C(C)=C/C=C(/CNc1nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2n([C@@H](C)C(F)(F)F)c1=O)N=C
InChIInChI=1S/C26H30F3N9O3S/c1-13(42(6,30)40)7-10-17(31-4)11-32-22-25(39)38(15(3)26(27,28)29)23-19(36-22)14(2)35-21(37-23)18-20(16-8-9-16)33-12-34-24(18)41-5/h7,10,12,15-16,30H,4,8-9,11H2,1-3,5-6H3,(H,32,36)/b13-7+,17-10-/t15-,42?/m0/s1
InChIKeyPLPUMUQLCFPAML-SIFRCQCISA-N
MW605.65 g/mol
LogP4.54
Rot. Bonds10

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (PubChem CID 146199339) has the molecular formula C26H30F3N9O3S and a molecular weight of 605.65 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
PubChem CID146199339
Molecular FormulaC26H30F3N9O3S
Molecular Weight605.65 g/mol
Exact Mass605.21
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
SMILES[H]N=S(C)(=O)/C(C)=C/C=C(/CNc1nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2n([C@@H](C)C(F)(F)F)c1=O)N=C
InChIInChI=1S/C26H30F3N9O3S/c1-13(42(6,30)40)7-10-17(31-4)11-32-22-25(39)38(15(3)26(27,28)29)23-19(36-22)14(2)35-21(37-23)18-20(16-8-9-16)33-12-34-24(18)41-5/h7,10,12,15-16,30H,4,8-9,11H2,1-3,5-6H3,(H,32,36)/b13-7+,17-10-/t15-,42?/m0/s1
InChIKeyPLPUMUQLCFPAML-SIFRCQCISA-N
XLogP4.54
TPSA160.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (CID 146199339) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is [H]N=S(C)(=O)/C(C)=C/C=C(/CNc1nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2n([C@@H](C)C(F)(F)F)c1=O)N=C.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
The InChIKey is PLPUMUQLCFPAML-SIFRCQCISA-N. The full InChI is InChI=1S/C26H30F3N9O3S/c1-13(42(6,30)40)7-10-17(31-4)11-32-22-25(39)38(15(3)26(27,28)29)23-19(36-22)14(2)35-21(37-23)18-20(16-8-9-16)33-12-34-24(18)41-5/h7,10,12,15-16,30H,4,8-9,11H2,1-3,5-6H3,(H,32,36)/b13-7+,17-10-/t15-,42?/m0/s1.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one has a molecular weight of 605.65 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is sourced from PubChem (CID 146199339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).