2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one

C27H32N8O4S — CID 118440332

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one
SMILESCCC(CC)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIInChI=1S/C27H32N8O4S/c1-5-18(6-2)35-25-20(14-30-23(34-25)21-22(16-8-9-16)31-15-32-26(21)39-4)33-24(27(35)36)29-12-17-10-11-19(13-28-17)40(37,38)7-3/h10-11,13-16,18H,5-9,12H2,1-4H3,(H,29,33)
InChIKeyTZENDBSVRCAVAS-UHFFFAOYSA-N
MW564.67 g/mol
LogP3.69
Rot. Bonds11

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one (PubChem CID 118440332) has the molecular formula C27H32N8O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one
PubChem CID118440332
Molecular FormulaC27H32N8O4S
Molecular Weight564.67 g/mol
Exact Mass564.23
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one
SMILESCCC(CC)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIInChI=1S/C27H32N8O4S/c1-5-18(6-2)35-25-20(14-30-23(34-25)21-22(16-8-9-16)31-15-32-26(21)39-4)33-24(27(35)36)29-12-17-10-11-19(13-28-17)40(37,38)7-3/h10-11,13-16,18H,5-9,12H2,1-4H3,(H,29,33)
InChIKeyTZENDBSVRCAVAS-UHFFFAOYSA-N
XLogP3.69
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one (CID 118440332) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one is CCC(CC)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one?
The InChIKey is TZENDBSVRCAVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4S/c1-5-18(6-2)35-25-20(14-30-23(34-25)21-22(16-8-9-16)31-15-32-26(21)39-4)33-24(27(35)36)29-12-17-10-11-19(13-28-17)40(37,38)7-3/h10-11,13-16,18H,5-9,12H2,1-4H3,(H,29,33).
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one has a molecular weight of 564.67 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-3-ylpteridin-7-one is sourced from PubChem (CID 118440332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).