7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide

C25H25N7O — CID 18176192

IUPAC7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
SMILESCC(Nc1ncnc2cnc(NC(=O)C#CCCCCn3ccnc3)cc12)c1ccccc1
InChIInChI=1S/C25H25N7O/c1-19(20-9-5-4-6-10-20)30-25-21-15-23(27-16-22(21)28-17-29-25)31-24(33)11-7-2-3-8-13-32-14-12-26-18-32/h4-6,9-10,12,14-19H,2-3,8,13H2,1H3,(H,27,31,33)(H,28,29,30)
InChIKeyNICPVJVJOSMJCC-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.21
Rot. Bonds8

About 7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide

7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide (PubChem CID 18176192) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide.

Molecular Properties

Compound Name7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
PubChem CID18176192
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
SMILESCC(Nc1ncnc2cnc(NC(=O)C#CCCCCn3ccnc3)cc12)c1ccccc1
InChIInChI=1S/C25H25N7O/c1-19(20-9-5-4-6-10-20)30-25-21-15-23(27-16-22(21)28-17-29-25)31-24(33)11-7-2-3-8-13-32-14-12-26-18-32/h4-6,9-10,12,14-19H,2-3,8,13H2,1H3,(H,27,31,33)(H,28,29,30)
InChIKeyNICPVJVJOSMJCC-UHFFFAOYSA-N
XLogP4.21
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide
CID 18176190
N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide
CID 10479664
4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328368
1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea
CID 95294802
2-chloro-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 43243129
(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide
CID 44564235
N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide
CID 87744480
3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol
CID 22269993
4-[(2-imidazol-1-yl-1-phenylethyl)amino]quinazoline-8-carboxamide
CID 66763023
1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one
CID 165054459
6-[5-(1-methyltriazol-4-yl)-3-pyridinyl]-N-[(1R)-1-phenylethyl]quinazolin-4-amine
CID 164556578
(2R)-N-(3-imidazol-1-ylpropyl)-2-phenyl-2-phenylsulfanylacetamide
CID 27519078

Frequently Asked Questions

What is the IUPAC name of 7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide?
The IUPAC name of 7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide (CID 18176192) is 7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide.
What is the SMILES notation for 7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide?
The canonical SMILES for 7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide is CC(Nc1ncnc2cnc(NC(=O)C#CCCCCn3ccnc3)cc12)c1ccccc1.
What is the InChIKey of 7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide?
The InChIKey is NICPVJVJOSMJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-19(20-9-5-4-6-10-20)30-25-21-15-23(27-16-22(21)28-17-29-25)31-24(33)11-7-2-3-8-13-32-14-12-26-18-32/h4-6,9-10,12,14-19H,2-3,8,13H2,1H3,(H,27,31,33)(H,28,29,30).
What are the key properties of 7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide?
7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide has a molecular weight of 439.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide is sourced from PubChem (CID 18176192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).