3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

C34H28FN7O — CID 145032777

IUPAC3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESCN1CN=C(c2nc3c(-c4cc(O)cc(F)c4)cccc3[nH]2)c2cc(-c3cncc(CNCc4ccccc4)c3)ncc21
InChIInChI=1S/C34H28FN7O/c1-42-20-39-33(34-40-29-9-5-8-27(32(29)41-34)23-11-25(35)13-26(43)12-23)28-14-30(38-19-31(28)42)24-10-22(17-37-18-24)16-36-15-21-6-3-2-4-7-21/h2-14,17-19,36,43H,15-16,20H2,1H3,(H,40,41)
InChIKeyIUYVWPGWLMXGMU-UHFFFAOYSA-N
MW569.64 g/mol
LogP6.07
Rot. Bonds7

About 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (PubChem CID 145032777) has the molecular formula C34H28FN7O and a molecular weight of 569.64 g/mol. Its IUPAC name is 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
PubChem CID145032777
Molecular FormulaC34H28FN7O
Molecular Weight569.64 g/mol
Exact Mass569.23
IUPAC Name3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESCN1CN=C(c2nc3c(-c4cc(O)cc(F)c4)cccc3[nH]2)c2cc(-c3cncc(CNCc4ccccc4)c3)ncc21
InChIInChI=1S/C34H28FN7O/c1-42-20-39-33(34-40-29-9-5-8-27(32(29)41-34)23-11-25(35)13-26(43)12-23)28-14-30(38-19-31(28)42)24-10-22(17-37-18-24)16-36-15-21-6-3-2-4-7-21/h2-14,17-19,36,43H,15-16,20H2,1H3,(H,40,41)
InChIKeyIUYVWPGWLMXGMU-UHFFFAOYSA-N
XLogP6.07
TPSA102.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol with MolForge

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Launch Full Analysis

Related Compounds

RP107
CID 448912
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 145986466
3-[2-Phenyl-4-(Pyridin-4-Yl)-1h-Imidazol-5-Yl]phenol
CID 10638921
4-[4-phenyl-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenol
CID 137638482
1-[3-(diethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol
CID 183279
5H-Pyrido(4,3-b)indol-8-ol, 1-((3-(dimethylamino)propyl)amino)-4-methyl-
CID 183280
4-(3-(trifluoromethoxy)phenyl)-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]-imidazole
CID 11534895
S)-(6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)-5-(trifluoromethyl)pyridin-3-yl)phenylmethanol
CID 11643221
3-{4-[2-(4-Pyridin-2-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-1H-indol-5-ol
CID 11795534
EAPB-0503 metabolite M'5
CID 44224744

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (CID 145032777) is 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is CN1CN=C(c2nc3c(-c4cc(O)cc(F)c4)cccc3[nH]2)c2cc(-c3cncc(CNCc4ccccc4)c3)ncc21.
What is the InChIKey of 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The InChIKey is IUYVWPGWLMXGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN7O/c1-42-20-39-33(34-40-29-9-5-8-27(32(29)41-34)23-11-25(35)13-26(43)12-23)28-14-30(38-19-31(28)42)24-10-22(17-37-18-24)16-36-15-21-6-3-2-4-7-21/h2-14,17-19,36,43H,15-16,20H2,1H3,(H,40,41).
What are the key properties of 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol has a molecular weight of 569.64 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[5-[(benzylamino)methyl]-3-pyridinyl]-1-methyl-2H-pyrido[3,4-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is sourced from PubChem (CID 145032777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).