6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione

C29H35FN4O4 — CID 91529013

IUPAC6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione
SMILESCc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C29H35FN4O4/c1-17-13-18(2)34-27(31-17)32-25(33-34)15-21-24(35)16-29(38-26(21)36,20-7-5-6-8-20)12-11-19-9-10-22(23(30)14-19)28(3,4)37/h9-10,13-14,20-21,37H,5-8,11-12,15-16H2,1-4H3
InChIKeyKPMWULFAIXKPRQ-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.34
Rot. Bonds7

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 91529013) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione
PubChem CID91529013
Molecular FormulaC29H35FN4O4
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione
SMILESCc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C29H35FN4O4/c1-17-13-18(2)34-27(31-17)32-25(33-34)15-21-24(35)16-29(38-26(21)36,20-7-5-6-8-20)12-11-19-9-10-22(23(30)14-19)28(3,4)37/h9-10,13-14,20-21,37H,5-8,11-12,15-16H2,1-4H3
InChIKeyKPMWULFAIXKPRQ-UHFFFAOYSA-N
XLogP4.34
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione (CID 91529013) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione is Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nc2n1.
What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione?
The InChIKey is KPMWULFAIXKPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-17-13-18(2)34-27(31-17)32-25(33-34)15-21-24(35)16-29(38-26(21)36,20-7-5-6-8-20)12-11-19-9-10-22(23(30)14-19)28(3,4)37/h9-10,13-14,20-21,37H,5-8,11-12,15-16H2,1-4H3.
What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione?
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 522.62 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 91529013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).