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

C26H29N9O2S — CID 162645026

IUPAC8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one
SMILES[H]N=[S@@](C)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C26H29N9O2S/c1-14-21(22(17-6-7-17)32-13-31-14)23-30-12-20-25(34-23)35(15(2)16-4-5-16)26(36)24(33-20)29-10-18-8-9-19(11-28-18)38(3,27)37/h8-9,11-13,15-17,27H,4-7,10H2,1-3H3,(H,29,33)/t15-,38-/m0/s1
InChIKeyBUVDDHNABWVDOK-DOWVISPRSA-N
MW531.65 g/mol
LogP3.84
Rot. Bonds8

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

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one (PubChem CID 162645026) has the molecular formula C26H29N9O2S and a molecular weight of 531.65 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one
PubChem CID162645026
Molecular FormulaC26H29N9O2S
Molecular Weight531.65 g/mol
Exact Mass531.22
IUPAC Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one
SMILES[H]N=[S@@](C)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C26H29N9O2S/c1-14-21(22(17-6-7-17)32-13-31-14)23-30-12-20-25(34-23)35(15(2)16-4-5-16)26(36)24(33-20)29-10-18-8-9-19(11-28-18)38(3,27)37/h8-9,11-13,15-17,27H,4-7,10H2,1-3H3,(H,29,33)/t15-,38-/m0/s1
InChIKeyBUVDDHNABWVDOK-DOWVISPRSA-N
XLogP3.84
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
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-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one?
The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one (CID 162645026) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-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-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one is [H]N=[S@@](C)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1.
What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one?
The InChIKey is BUVDDHNABWVDOK-DOWVISPRSA-N. The full InChI is InChI=1S/C26H29N9O2S/c1-14-21(22(17-6-7-17)32-13-31-14)23-30-12-20-25(34-23)35(15(2)16-4-5-16)26(36)24(33-20)29-10-18-8-9-19(11-28-18)38(3,27)37/h8-9,11-13,15-17,27H,4-7,10H2,1-3H3,(H,29,33)/t15-,38-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one?
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one has a molecular weight of 531.65 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 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-(methylsulfonimidoyl)-2-pyridinyl]methylamino]pteridin-7-one is sourced from PubChem (CID 162645026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).