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

C26H26F3N7OS — CID 138713409

IUPAC2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
SMILESCCSc1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C(F)(F)F)c2=O)cc1
InChIInChI=1S/C26H26F3N7OS/c1-4-38-18-9-5-16(6-10-18)11-30-23-25(37)36(15(3)26(27,28)29)24-19(34-23)12-31-22(35-24)20-14(2)32-13-33-21(20)17-7-8-17/h5-6,9-10,12-13,15,17H,4,7-8,11H2,1-3H3,(H,30,34)
InChIKeyIGZZMSWTOBMFDQ-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.68
Rot. Bonds8

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

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one (PubChem CID 138713409) has the molecular formula C26H26F3N7OS and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
PubChem CID138713409
Molecular FormulaC26H26F3N7OS
Molecular Weight541.60 g/mol
Exact Mass541.19
IUPAC Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
SMILESCCSc1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C(F)(F)F)c2=O)cc1
InChIInChI=1S/C26H26F3N7OS/c1-4-38-18-9-5-16(6-10-18)11-30-23-25(37)36(15(3)26(27,28)29)24-19(34-23)12-31-22(35-24)20-14(2)32-13-33-21(20)17-7-8-17/h5-6,9-10,12-13,15,17H,4,7-8,11H2,1-3H3,(H,30,34)
InChIKeyIGZZMSWTOBMFDQ-UHFFFAOYSA-N
XLogP5.68
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfonylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 123424778
2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
CID 138713414
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 163928972
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 140928024
2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile
CID 123844199
8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440500
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methylamino]pteridin-7-one
CID 144947516
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 134192565
2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
CID 138713413
6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide
CID 138713205
6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one
CID 138713017

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one (CID 138713409) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one is CCSc1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C(F)(F)F)c2=O)cc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?
The InChIKey is IGZZMSWTOBMFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7OS/c1-4-38-18-9-5-16(6-10-18)11-30-23-25(37)36(15(3)26(27,28)29)24-19(34-23)12-31-22(35-24)20-14(2)32-13-33-21(20)17-7-8-17/h5-6,9-10,12-13,15,17H,4,7-8,11H2,1-3H3,(H,30,34).
What are the key properties of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one has a molecular weight of 541.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one is sourced from PubChem (CID 138713409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).