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

C28H30N8O3S — CID 118440553

IUPAC8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)C4CC4)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIInChI=1S/C28H30N8O3S/c1-15-23(24(18-5-6-18)33-14-32-15)25-31-13-22-27(35-25)36(16(2)17-3-4-17)28(37)26(34-22)30-11-19-7-8-21(12-29-19)40(38,39)20-9-10-20/h7-8,12-14,16-18,20H,3-6,9-11H2,1-2H3,(H,30,34)/t16-/m0/s1
InChIKeyPTHKDCVVIPNFMU-INIZCTEOSA-N
MW558.67 g/mol
LogP3.74
Rot. Bonds9

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

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 118440553) has the molecular formula C28H30N8O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
PubChem CID118440553
Molecular FormulaC28H30N8O3S
Molecular Weight558.67 g/mol
Exact Mass558.22
IUPAC Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)C4CC4)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIInChI=1S/C28H30N8O3S/c1-15-23(24(18-5-6-18)33-14-32-15)25-31-13-22-27(35-25)36(16(2)17-3-4-17)28(37)26(34-22)30-11-19-7-8-21(12-29-19)40(38,39)20-9-10-20/h7-8,12-14,16-18,20H,3-6,9-11H2,1-2H3,(H,30,34)/t16-/m0/s1
InChIKeyPTHKDCVVIPNFMU-INIZCTEOSA-N
XLogP3.74
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 53.74
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-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (CID 118440553) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)C4CC4)cn3)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-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is PTHKDCVVIPNFMU-INIZCTEOSA-N. The full InChI is InChI=1S/C28H30N8O3S/c1-15-23(24(18-5-6-18)33-14-32-15)25-31-13-22-27(35-25)36(16(2)17-3-4-17)28(37)26(34-22)30-11-19-7-8-21(12-29-19)40(38,39)20-9-10-20/h7-8,12-14,16-18,20H,3-6,9-11H2,1-2H3,(H,30,34)/t16-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 558.67 g/mol, XLogP of 3.74, 9 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-[(5-cyclopropylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).