2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one

C26H31N9O3S — CID 118440546

IUPAC2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCCc1nc(N)nc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C26H31N9O3S/c1-5-18-20(21(15-7-8-15)33-26(27)32-18)22-30-13-19-24(34-22)35(14(3)4)25(36)23(31-19)29-11-16-9-10-17(12-28-16)39(37,38)6-2/h9-10,12-15H,5-8,11H2,1-4H3,(H,29,31)(H2,27,32,33)
InChIKeyJIOFGZXAXXFWQT-UHFFFAOYSA-N
MW549.66 g/mol
LogP3.05
Rot. Bonds9

About 2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one

2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (PubChem CID 118440546) has the molecular formula C26H31N9O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
PubChem CID118440546
Molecular FormulaC26H31N9O3S
Molecular Weight549.66 g/mol
Exact Mass549.23
IUPAC Name2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCCc1nc(N)nc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C26H31N9O3S/c1-5-18-20(21(15-7-8-15)33-26(27)32-18)22-30-13-19-24(34-22)35(14(3)4)25(36)23(31-19)29-11-16-9-10-17(12-28-16)39(37,38)6-2/h9-10,12-15H,5-8,11H2,1-4H3,(H,29,31)(H2,27,32,33)
InChIKeyJIOFGZXAXXFWQT-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

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
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-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(1R)-1-cyclopropylethyl]-6-[2-(5-ethylsulfonyl-2-pyridinyl)ethyl]pteridin-7-one
CID 147427679
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one
CID 162672802
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
2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440613
2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one
CID 118440415
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440380
2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one
CID 118440470

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The IUPAC name of 2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (CID 118440546) is 2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.
What is the SMILES notation for 2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The canonical SMILES for 2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one is CCc1nc(N)nc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n(C(C)C)c2n1.
What is the InChIKey of 2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The InChIKey is JIOFGZXAXXFWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3S/c1-5-18-20(21(15-7-8-15)33-26(27)32-18)22-30-13-19-24(34-22)35(14(3)4)25(36)23(31-19)29-11-16-9-10-17(12-28-16)39(37,38)6-2/h9-10,12-15H,5-8,11H2,1-4H3,(H,29,31)(H2,27,32,33).
What are the key properties of 2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one has a molecular weight of 549.66 g/mol, XLogP of 3.05, 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-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one is sourced from PubChem (CID 118440546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).