N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H26FN5O2 — CID 158458799

IUPACN-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](NC(=O)N1CCc2cnc(CC3CCOCC3)nc2C1)c1ccc(C#N)c(F)c1
InChIInChI=1S/C23H26FN5O2/c1-15(17-2-3-18(12-25)20(24)11-17)27-23(30)29-7-4-19-13-26-22(28-21(19)14-29)10-16-5-8-31-9-6-16/h2-3,11,13,15-16H,4-10,14H2,1H3,(H,27,30)/t15-/m1/s1
InChIKeyHEXCKXQSTQKNSD-OAHLLOKOSA-N
MW423.49 g/mol
LogP3.29
Rot. Bonds4

About N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 158458799) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID158458799
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC NameN-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](NC(=O)N1CCc2cnc(CC3CCOCC3)nc2C1)c1ccc(C#N)c(F)c1
InChIInChI=1S/C23H26FN5O2/c1-15(17-2-3-18(12-25)20(24)11-17)27-23(30)29-7-4-19-13-26-22(28-21(19)14-29)10-16-5-8-31-9-6-16/h2-3,11,13,15-16H,4-10,14H2,1H3,(H,27,30)/t15-/m1/s1
InChIKeyHEXCKXQSTQKNSD-OAHLLOKOSA-N
XLogP3.29
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 158458799) is N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](NC(=O)N1CCc2cnc(CC3CCOCC3)nc2C1)c1ccc(C#N)c(F)c1.
What is the InChIKey of N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is HEXCKXQSTQKNSD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-15(17-2-3-18(12-25)20(24)11-17)27-23(30)29-7-4-19-13-26-22(28-21(19)14-29)10-16-5-8-31-9-6-16/h2-3,11,13,15-16H,4-10,14H2,1H3,(H,27,30)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 158458799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).