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

C27H30N8O3S — CID 118440756

IUPAC8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)cn1
InChIInChI=1S/C27H30N8O3S/c1-4-39(37,38)21-10-5-17(11-28-21)12-29-25-27(36)35(16(3)18-6-7-18)26-20(33-25)13-30-24(34-26)22-15(2)31-14-32-23(22)19-8-9-19/h5,10-11,13-14,16,18-19H,4,6-9,12H2,1-3H3,(H,29,33)/t16-/m0/s1
InChIKeyRVQZJKYXPOLRGT-INIZCTEOSA-N
MW546.66 g/mol
LogP3.60
Rot. Bonds9

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

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one (PubChem CID 118440756) has the molecular formula C27H30N8O3S and a molecular weight of 546.66 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one
PubChem CID118440756
Molecular FormulaC27H30N8O3S
Molecular Weight546.66 g/mol
Exact Mass546.22
IUPAC Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)cn1
InChIInChI=1S/C27H30N8O3S/c1-4-39(37,38)21-10-5-17(11-28-21)12-29-25-27(36)35(16(3)18-6-7-18)26-20(33-25)13-30-24(34-26)22-15(2)31-14-32-23(22)19-8-9-19/h5,10-11,13-14,16,18-19H,4,6-9,12H2,1-3H3,(H,29,33)/t16-/m0/s1
InChIKeyRVQZJKYXPOLRGT-INIZCTEOSA-N
XLogP3.60
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 53.60
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-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one (CID 118440756) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-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-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)cn1.
What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is RVQZJKYXPOLRGT-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30N8O3S/c1-4-39(37,38)21-10-5-17(11-28-21)12-29-25-27(36)35(16(3)18-6-7-18)26-20(33-25)13-30-24(34-26)22-15(2)31-14-32-23(22)19-8-9-19/h5,10-11,13-14,16,18-19H,4,6-9,12H2,1-3H3,(H,29,33)/t16-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one?
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 546.66 g/mol, XLogP of 3.60, 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-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).