2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

C23H24N8O3S — CID 138713976

IUPAC2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCn1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21
InChIInChI=1S/C23H24N8O3S/c1-4-31-22-17(11-26-20(30-22)18-13(2)27-12-28-19(18)14-5-6-14)29-21(23(31)32)25-9-15-7-8-16(10-24-15)35(3,33)34/h7-8,10-12,14H,4-6,9H2,1-3H3,(H,25,29)
InChIKeyJTZRMOPJAKJXQT-UHFFFAOYSA-N
MW492.57 g/mol
LogP2.26
Rot. Bonds7

About 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 138713976) has the molecular formula C23H24N8O3S and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
PubChem CID138713976
Molecular FormulaC23H24N8O3S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCn1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21
InChIInChI=1S/C23H24N8O3S/c1-4-31-22-17(11-26-20(30-22)18-13(2)27-12-28-19(18)14-5-6-14)29-21(23(31)32)25-9-15-7-8-16(10-24-15)35(3,33)34/h7-8,10-12,14H,4-6,9H2,1-3H3,(H,25,29)
InChIKeyJTZRMOPJAKJXQT-UHFFFAOYSA-N
XLogP2.26
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one with MolForge

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Related Compounds

8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 138713246
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
CID 123526971
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-(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
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one
CID 118440415
6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide
CID 138713205
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
8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440380
8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440500

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (CID 138713976) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is CCn1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21.
What is the InChIKey of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is JTZRMOPJAKJXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3S/c1-4-31-22-17(11-26-20(30-22)18-13(2)27-12-28-19(18)14-5-6-14)29-21(23(31)32)25-9-15-7-8-16(10-24-15)35(3,33)34/h7-8,10-12,14H,4-6,9H2,1-3H3,(H,25,29).
What are the key properties of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 492.57 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 138713976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).