8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one

C29H36N8O4S — CID 134199538

IUPAC8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one
SMILESC=N/C(=C\C=C(/C)S(=O)(=O)CC)CNc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n([C@H](C)C2CCC2)c1=O
InChIInChI=1S/C29H36N8O4S/c1-6-42(39,40)17(2)10-13-21(30-4)14-31-26-29(38)37(18(3)19-8-7-9-19)27-22(35-26)15-32-25(36-27)23-24(20-11-12-20)33-16-34-28(23)41-5/h10,13,15-16,18-20H,4,6-9,11-12,14H2,1-3,5H3,(H,31,35)/b17-10+,21-13-/t18-/m1/s1
InChIKeyUKWVLAHLASLDQF-AUAHHQBKSA-N
MW592.73 g/mol
LogP4.23
Rot. Bonds12

About 8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one

8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one (PubChem CID 134199538) has the molecular formula C29H36N8O4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one
PubChem CID134199538
Molecular FormulaC29H36N8O4S
Molecular Weight592.73 g/mol
Exact Mass592.26
IUPAC Name8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one
SMILESC=N/C(=C\C=C(/C)S(=O)(=O)CC)CNc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n([C@H](C)C2CCC2)c1=O
InChIInChI=1S/C29H36N8O4S/c1-6-42(39,40)17(2)10-13-21(30-4)14-31-26-29(38)37(18(3)19-8-7-9-19)27-22(35-26)15-32-25(36-27)23-24(20-11-12-20)33-16-34-28(23)41-5/h10,13,15-16,18-20H,4,6-9,11-12,14H2,1-3,5H3,(H,31,35)/b17-10+,21-13-/t18-/m1/s1
InChIKeyUKWVLAHLASLDQF-AUAHHQBKSA-N
XLogP4.23
TPSA154.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one?
The IUPAC name of 8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one (CID 134199538) is 8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one.
What is the SMILES notation for 8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one?
The canonical SMILES for 8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one is C=N/C(=C\C=C(/C)S(=O)(=O)CC)CNc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n([C@H](C)C2CCC2)c1=O.
What is the InChIKey of 8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one?
The InChIKey is UKWVLAHLASLDQF-AUAHHQBKSA-N. The full InChI is InChI=1S/C29H36N8O4S/c1-6-42(39,40)17(2)10-13-21(30-4)14-31-26-29(38)37(18(3)19-8-7-9-19)27-22(35-26)15-32-25(36-27)23-24(20-11-12-20)33-16-34-28(23)41-5/h10,13,15-16,18-20H,4,6-9,11-12,14H2,1-3,5H3,(H,31,35)/b17-10+,21-13-/t18-/m1/s1.
What are the key properties of 8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one?
8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one has a molecular weight of 592.73 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one is sourced from PubChem (CID 134199538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).