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

C26H30N8O3S — CID 118440352

IUPAC2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C26H30N8O3S/c1-5-19-21(22(16-7-8-16)31-14-30-19)23-29-13-20-25(33-23)34(15(3)4)26(35)24(32-20)28-11-17-9-10-18(12-27-17)38(36,37)6-2/h9-10,12-16H,5-8,11H2,1-4H3,(H,28,32)
InChIKeyJMGXNHQIHCENOA-UHFFFAOYSA-N
MW534.65 g/mol
LogP3.46
Rot. Bonds9

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

2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (PubChem CID 118440352) has the molecular formula C26H30N8O3S and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
PubChem CID118440352
Molecular FormulaC26H30N8O3S
Molecular Weight534.65 g/mol
Exact Mass534.22
IUPAC Name2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C26H30N8O3S/c1-5-19-21(22(16-7-8-16)31-14-30-19)23-29-13-20-25(33-23)34(15(3)4)26(35)24(32-20)28-11-17-9-10-18(12-27-17)38(36,37)6-2/h9-10,12-16H,5-8,11H2,1-4H3,(H,28,32)
InChIKeyJMGXNHQIHCENOA-UHFFFAOYSA-N
XLogP3.46
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (CID 118440352) is 2-(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-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one is CCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n(C(C)C)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The InChIKey is JMGXNHQIHCENOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3S/c1-5-19-21(22(16-7-8-16)31-14-30-19)23-29-13-20-25(33-23)34(15(3)4)26(35)24(32-20)28-11-17-9-10-18(12-27-17)38(36,37)6-2/h9-10,12-16H,5-8,11H2,1-4H3,(H,28,32).
What are the key properties of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one has a molecular weight of 534.65 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one is sourced from PubChem (CID 118440352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).