8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one

C26H28N8O3S — CID 118440457

IUPAC8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)nc3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIInChI=1S/C26H28N8O3S/c1-14-21(22(18-7-8-18)31-13-30-14)23-29-12-19-25(33-23)34(15(2)17-5-6-17)26(35)24(32-19)28-11-16-4-9-20(27-10-16)38(3,36)37/h4,9-10,12-13,15,17-18H,5-8,11H2,1-3H3,(H,28,32)/t15-/m0/s1
InChIKeyDAUWJIIXKUHDQV-HNNXBMFYSA-N
MW532.63 g/mol
LogP3.21
Rot. Bonds8

About 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one (PubChem CID 118440457) has the molecular formula C26H28N8O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one
PubChem CID118440457
Molecular FormulaC26H28N8O3S
Molecular Weight532.63 g/mol
Exact Mass532.20
IUPAC Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)nc3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIInChI=1S/C26H28N8O3S/c1-14-21(22(18-7-8-18)31-13-30-14)23-29-12-19-25(33-23)34(15(2)17-5-6-17)26(35)24(32-19)28-11-16-4-9-20(27-10-16)38(3,36)37/h4,9-10,12-13,15,17-18H,5-8,11H2,1-3H3,(H,28,32)/t15-/m0/s1
InChIKeyDAUWJIIXKUHDQV-HNNXBMFYSA-N
XLogP3.21
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one (CID 118440457) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)nc3)c(=O)n([C@@H](C)C3CC3)c2n1.
What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is DAUWJIIXKUHDQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28N8O3S/c1-14-21(22(18-7-8-18)31-13-30-14)23-29-12-19-25(33-23)34(15(2)17-5-6-17)26(35)24(32-19)28-11-16-4-9-20(27-10-16)38(3,36)37/h4,9-10,12-13,15,17-18H,5-8,11H2,1-3H3,(H,28,32)/t15-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one?
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 532.63 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-methylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).