N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C21H25F4N5O2 — CID 119057327

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CCO)c1ccc(C(F)(F)F)c(F)c1)CC2
InChIInChI=1S/C21H25F4N5O2/c1-12(2)27-19-26-10-14-5-7-30(11-18(14)28-19)20(32)29-17(6-8-31)13-3-4-15(16(22)9-13)21(23,24)25/h3-4,9-10,12,17,31H,5-8,11H2,1-2H3,(H,29,32)(H,26,27,28)/t17-/m1/s1
InChIKeyITGIVFYNLZOKCL-QGZVFWFLSA-N
MW455.46 g/mol
LogP3.65
Rot. Bonds6

About N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 119057327) has the molecular formula C21H25F4N5O2 and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID119057327
Molecular FormulaC21H25F4N5O2
Molecular Weight455.46 g/mol
Exact Mass455.19
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CCO)c1ccc(C(F)(F)F)c(F)c1)CC2
InChIInChI=1S/C21H25F4N5O2/c1-12(2)27-19-26-10-14-5-7-30(11-18(14)28-19)20(32)29-17(6-8-31)13-3-4-15(16(22)9-13)21(23,24)25/h3-4,9-10,12,17,31H,5-8,11H2,1-2H3,(H,29,32)(H,26,27,28)/t17-/m1/s1
InChIKeyITGIVFYNLZOKCL-QGZVFWFLSA-N
XLogP3.65
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 119057327) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CCO)c1ccc(C(F)(F)F)c(F)c1)CC2.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is ITGIVFYNLZOKCL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25F4N5O2/c1-12(2)27-19-26-10-14-5-7-30(11-18(14)28-19)20(32)29-17(6-8-31)13-3-4-15(16(22)9-13)21(23,24)25/h3-4,9-10,12,17,31H,5-8,11H2,1-2H3,(H,29,32)(H,26,27,28)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 455.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 119057327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).