N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C27H24FN5O2 — CID 46942496

IUPACN-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1
InChIInChI=1S/C27H24FN5O2/c28-21-7-5-8-22(15-21)31-27(34)33-13-12-25-20(18-33)17-30-26(32-25)29-16-19-6-4-11-24(14-19)35-23-9-2-1-3-10-23/h1-11,14-15,17H,12-13,16,18H2,(H,31,34)(H,29,30,32)
InChIKeyRTOACFXRFWHAFU-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.61
Rot. Bonds6

About N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 46942496) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID46942496
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC NameN-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1
InChIInChI=1S/C27H24FN5O2/c28-21-7-5-8-22(15-21)31-27(34)33-13-12-25-20(18-33)17-30-26(32-25)29-16-19-6-4-11-24(14-19)35-23-9-2-1-3-10-23/h1-11,14-15,17H,12-13,16,18H2,(H,31,34)(H,29,30,32)
InChIKeyRTOACFXRFWHAFU-UHFFFAOYSA-N
XLogP5.61
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 46942496) is N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(Nc1cccc(F)c1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1.
What is the InChIKey of N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is RTOACFXRFWHAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c28-21-7-5-8-22(15-21)31-27(34)33-13-12-25-20(18-33)17-30-26(32-25)29-16-19-6-4-11-24(14-19)35-23-9-2-1-3-10-23/h1-11,14-15,17H,12-13,16,18H2,(H,31,34)(H,29,30,32).
What are the key properties of N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46942496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).