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

C23H29FN4O2 — CID 159160288

IUPACN-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC[C@@H](NC(=O)N1CCc2cnc(CC3CCOCC3)nc2C1)c1ccc(F)cc1
InChIInChI=1S/C23H29FN4O2/c1-2-20(17-3-5-19(24)6-4-17)27-23(29)28-10-7-18-14-25-22(26-21(18)15-28)13-16-8-11-30-12-9-16/h3-6,14,16,20H,2,7-13,15H2,1H3,(H,27,29)/t20-/m1/s1
InChIKeyKKKBMRCEJZSWCW-HXUWFJFHSA-N
MW412.51 g/mol
LogP3.80
Rot. Bonds5

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

N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 159160288) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID159160288
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC[C@@H](NC(=O)N1CCc2cnc(CC3CCOCC3)nc2C1)c1ccc(F)cc1
InChIInChI=1S/C23H29FN4O2/c1-2-20(17-3-5-19(24)6-4-17)27-23(29)28-10-7-18-14-25-22(26-21(18)15-28)13-16-8-11-30-12-9-16/h3-6,14,16,20H,2,7-13,15H2,1H3,(H,27,29)/t20-/m1/s1
InChIKeyKKKBMRCEJZSWCW-HXUWFJFHSA-N
XLogP3.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 159160288) is N-[(1R)-1-(4-fluorophenyl)propyl]-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-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC[C@@H](NC(=O)N1CCc2cnc(CC3CCOCC3)nc2C1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is KKKBMRCEJZSWCW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-2-20(17-3-5-19(24)6-4-17)27-23(29)28-10-7-18-14-25-22(26-21(18)15-28)13-16-8-11-30-12-9-16/h3-6,14,16,20H,2,7-13,15H2,1H3,(H,27,29)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159160288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).