4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile

C27H28F3N7O3 — CID 118545172

IUPAC4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(O)C1CCN(C(=O)c2cnc(Nc3ncnc4c3CCN(c3ccc(C#N)c(C(F)(F)F)c3)C4)o2)CC1
InChIInChI=1S/C27H28F3N7O3/c1-26(2,39)17-5-8-36(9-6-17)24(38)22-13-32-25(40-22)35-23-19-7-10-37(14-21(19)33-15-34-23)18-4-3-16(12-31)20(11-18)27(28,29)30/h3-4,11,13,15,17,39H,5-10,14H2,1-2H3,(H,32,33,34,35)
InChIKeySQZKDQYFVIZTMQ-UHFFFAOYSA-N
MW555.56 g/mol
LogP4.28
Rot. Bonds5

About 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118545172) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118545172
Molecular FormulaC27H28F3N7O3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(O)C1CCN(C(=O)c2cnc(Nc3ncnc4c3CCN(c3ccc(C#N)c(C(F)(F)F)c3)C4)o2)CC1
InChIInChI=1S/C27H28F3N7O3/c1-26(2,39)17-5-8-36(9-6-17)24(38)22-13-32-25(40-22)35-23-19-7-10-37(14-21(19)33-15-34-23)18-4-3-16(12-31)20(11-18)27(28,29)30/h3-4,11,13,15,17,39H,5-10,14H2,1-2H3,(H,32,33,34,35)
InChIKeySQZKDQYFVIZTMQ-UHFFFAOYSA-N
XLogP4.28
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile (CID 118545172) is 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(O)C1CCN(C(=O)c2cnc(Nc3ncnc4c3CCN(c3ccc(C#N)c(C(F)(F)F)c3)C4)o2)CC1.
What is the InChIKey of 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SQZKDQYFVIZTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c1-26(2,39)17-5-8-36(9-6-17)24(38)22-13-32-25(40-22)35-23-19-7-10-37(14-21(19)33-15-34-23)18-4-3-16(12-31)20(11-18)27(28,29)30/h3-4,11,13,15,17,39H,5-10,14H2,1-2H3,(H,32,33,34,35).
What are the key properties of 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 555.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118545172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).