2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

C26H31N9O3S — CID 118440583

IUPAC2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCC[C@@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)nc(N)nc3C3CC3)nc21
InChIInChI=1S/C26H31N9O3S/c1-5-14(3)35-24-19(13-30-22(34-24)20-15(4)31-26(27)33-21(20)16-7-8-16)32-23(25(35)36)29-11-17-9-10-18(12-28-17)39(37,38)6-2/h9-10,12-14,16H,5-8,11H2,1-4H3,(H,29,32)(H2,27,31,33)/t14-/m1/s1
InChIKeyKLFRVBFJWAEUQG-CQSZACIVSA-N
MW549.66 g/mol
LogP3.18
Rot. Bonds9

About 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 118440583) has the molecular formula C26H31N9O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
PubChem CID118440583
Molecular FormulaC26H31N9O3S
Molecular Weight549.66 g/mol
Exact Mass549.23
IUPAC Name2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCC[C@@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)nc(N)nc3C3CC3)nc21
InChIInChI=1S/C26H31N9O3S/c1-5-14(3)35-24-19(13-30-22(34-24)20-15(4)31-26(27)33-21(20)16-7-8-16)32-23(25(35)36)29-11-17-9-10-18(12-28-17)39(37,38)6-2/h9-10,12-14,16H,5-8,11H2,1-4H3,(H,29,32)(H2,27,31,33)/t14-/m1/s1
InChIKeyKLFRVBFJWAEUQG-CQSZACIVSA-N
XLogP3.18
TPSA171.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
CID 118440546
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
CID 123526971
2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one
CID 147427679
8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one
CID 123600073
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440500
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 138713976
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfonylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 123424778
6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide
CID 138713205
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(2-methoxyethyl)pteridin-7-one
CID 147921432
8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 139437605
2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440613

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (CID 118440583) is 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is CC[C@@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)nc(N)nc3C3CC3)nc21.
What is the InChIKey of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is KLFRVBFJWAEUQG-CQSZACIVSA-N. The full InChI is InChI=1S/C26H31N9O3S/c1-5-14(3)35-24-19(13-30-22(34-24)20-15(4)31-26(27)33-21(20)16-7-8-16)32-23(25(35)36)29-11-17-9-10-18(12-28-17)39(37,38)6-2/h9-10,12-14,16H,5-8,11H2,1-4H3,(H,29,32)(H2,27,31,33)/t14-/m1/s1.
What are the key properties of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 549.66 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).