2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one

C26H26F2N8O3S — CID 144947499

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3(C)CC3(F)F)c2=O)nc1
InChIInChI=1S/C26H26F2N8O3S/c1-4-40(38)16-8-7-15(29-10-16)9-30-21-24(37)36(25(2)12-26(25,27)28)22-17(34-21)11-31-20(35-22)18-19(14-5-6-14)32-13-33-23(18)39-3/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,30,34)
InChIKeyRWOSCUQUTLMQSN-UHFFFAOYSA-N
MW568.61 g/mol
LogP3.42
Rot. Bonds9

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 144947499) has the molecular formula C26H26F2N8O3S and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one
PubChem CID144947499
Molecular FormulaC26H26F2N8O3S
Molecular Weight568.61 g/mol
Exact Mass568.18
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3(C)CC3(F)F)c2=O)nc1
InChIInChI=1S/C26H26F2N8O3S/c1-4-40(38)16-8-7-15(29-10-16)9-30-21-24(37)36(25(2)12-26(25,27)28)22-17(34-21)11-31-20(35-22)18-19(14-5-6-14)32-13-33-23(18)39-3/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,30,34)
InChIKeyRWOSCUQUTLMQSN-UHFFFAOYSA-N
XLogP3.42
TPSA137.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 53.42
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-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one (CID 144947499) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one is CCS(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3(C)CC3(F)F)c2=O)nc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is RWOSCUQUTLMQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O3S/c1-4-40(38)16-8-7-15(29-10-16)9-30-21-24(37)36(25(2)12-26(25,27)28)22-17(34-21)11-31-20(35-22)18-19(14-5-6-14)32-13-33-23(18)39-3/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,30,34).
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 568.61 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(2,2-difluoro-1-methylcyclopropyl)-6-[(5-ethylsulfinyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 144947499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).