3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol

C30H24FN7O — CID 145249623

IUPAC3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4ncnc5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)c1
InChIInChI=1S/C30H24FN7O/c31-21-11-19(12-22(39)13-21)23-4-3-5-26-27(23)37-30(36-26)29-28-25(33-17-34-29)7-6-24(35-28)20-10-18(14-32-15-20)16-38-8-1-2-9-38/h3-7,10-15,17,39H,1-2,8-9,16H2,(H,36,37)
InChIKeyUXBIPKKQXQYCBQ-UHFFFAOYSA-N
MW517.57 g/mol
LogP5.74
Rot. Bonds5

About 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol

3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol (PubChem CID 145249623) has the molecular formula C30H24FN7O and a molecular weight of 517.57 g/mol. Its IUPAC name is 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol
PubChem CID145249623
Molecular FormulaC30H24FN7O
Molecular Weight517.57 g/mol
Exact Mass517.20
IUPAC Name3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4ncnc5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)c1
InChIInChI=1S/C30H24FN7O/c31-21-11-19(12-22(39)13-21)23-4-3-5-26-27(23)37-30(36-26)29-28-25(33-17-34-29)7-6-24(35-28)20-10-18(14-32-15-20)16-38-8-1-2-9-38/h3-7,10-15,17,39H,1-2,8-9,16H2,(H,36,37)
InChIKeyUXBIPKKQXQYCBQ-UHFFFAOYSA-N
XLogP5.74
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol with MolForge

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Related Compounds

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
3-(2-(5-Hydroxy-1H-indol-3-yl)-5-pyrimidinyl)-1H-indol-5-ol
CID 16115665
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)pyridin-2-amine
CID 146450474
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)pyridin-2-amine
CID 146469216
4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol
CID 127030227
4-[3-(1H-imidazol-2-yl)-1H-indol-2-yl]phenol
CID 136068388
4-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenol
CID 136236302
3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenol
CID 137658981
N-[4-fluoro-3-[6-(4-hydroxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 155518453
2-Fluoro-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168275450
1-(1-methylimidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride
CID 168277088

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol (CID 145249623) is 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol is Oc1cc(F)cc(-c2cccc3[nH]c(-c4ncnc5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)c1.
What is the InChIKey of 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol?
The InChIKey is UXBIPKKQXQYCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN7O/c31-21-11-19(12-22(39)13-21)23-4-3-5-26-27(23)37-30(36-26)29-28-25(33-17-34-29)7-6-24(35-28)20-10-18(14-32-15-20)16-38-8-1-2-9-38/h3-7,10-15,17,39H,1-2,8-9,16H2,(H,36,37).
What are the key properties of 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol?
3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol has a molecular weight of 517.57 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]-1H-benzimidazol-4-yl]phenol is sourced from PubChem (CID 145249623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).