1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol

C25H29F3N6O2 — CID 167233267

IUPAC1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol
SMILESCOc1cncc2nc(-c3ccncc3)nc(N3CCC4(CCN(CC(C)(O)C(F)(F)F)C4)CC3)c12
InChIInChI=1S/C25H29F3N6O2/c1-23(35,25(26,27)28)15-33-10-5-24(16-33)6-11-34(12-7-24)22-20-18(13-30-14-19(20)36-2)31-21(32-22)17-3-8-29-9-4-17/h3-4,8-9,13-14,35H,5-7,10-12,15-16H2,1-2H3
InChIKeyTYVHTQBWYAAAPR-UHFFFAOYSA-N
MW502.54 g/mol
LogP3.70
Rot. Bonds5

About 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol

1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol (PubChem CID 167233267) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol
PubChem CID167233267
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol
SMILESCOc1cncc2nc(-c3ccncc3)nc(N3CCC4(CCN(CC(C)(O)C(F)(F)F)C4)CC3)c12
InChIInChI=1S/C25H29F3N6O2/c1-23(35,25(26,27)28)15-33-10-5-24(16-33)6-11-34(12-7-24)22-20-18(13-30-14-19(20)36-2)31-21(32-22)17-3-8-29-9-4-17/h3-4,8-9,13-14,35H,5-7,10-12,15-16H2,1-2H3
InChIKeyTYVHTQBWYAAAPR-UHFFFAOYSA-N
XLogP3.70
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol (CID 167233267) is 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol is COc1cncc2nc(-c3ccncc3)nc(N3CCC4(CCN(CC(C)(O)C(F)(F)F)C4)CC3)c12.
What is the InChIKey of 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol?
The InChIKey is TYVHTQBWYAAAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-23(35,25(26,27)28)15-33-10-5-24(16-33)6-11-34(12-7-24)22-20-18(13-30-14-19(20)36-2)31-21(32-22)17-3-8-29-9-4-17/h3-4,8-9,13-14,35H,5-7,10-12,15-16H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol?
1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol has a molecular weight of 502.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[8-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 167233267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).