1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid

C23H24FN5O3 — CID 172895635

IUPAC1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid
SMILESCCCOc1ccc(-c2cnc(CNCc3ccc4nc[nH]c4c3)nc2)cc1F.O=CO
InChIInChI=1S/C22H22FN5O.CH2O2/c1-2-7-29-21-6-4-16(9-18(21)23)17-11-25-22(26-12-17)13-24-10-15-3-5-19-20(8-15)28-14-27-19;2-1-3/h3-6,8-9,11-12,14,24H,2,7,10,13H2,1H3,(H,27,28);1H,(H,2,3)
InChIKeyGDVSMMFNCRGHSH-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.94
Rot. Bonds8

About 1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid

1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid (PubChem CID 172895635) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid
PubChem CID172895635
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid
SMILESCCCOc1ccc(-c2cnc(CNCc3ccc4nc[nH]c4c3)nc2)cc1F.O=CO
InChIInChI=1S/C22H22FN5O.CH2O2/c1-2-7-29-21-6-4-16(9-18(21)23)17-11-25-22(26-12-17)13-24-10-15-3-5-19-20(8-15)28-14-27-19;2-1-3/h3-6,8-9,11-12,14,24H,2,7,10,13H2,1H3,(H,27,28);1H,(H,2,3)
InChIKeyGDVSMMFNCRGHSH-UHFFFAOYSA-N
XLogP3.94
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(3-fluoro-4-propoxyphenyl)benzaldehyde
CID 21252414
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate
CID 115257391
N'-(3H-benzimidazol-5-ylmethyl)-N-methylmethanediamine
CID 115226891
N-(3H-benzimidazol-5-ylmethyl)-2-(2-fluorophenoxy)acetamide
CID 110785509
N-(3H-benzimidazol-5-ylmethyl)-2-(4-propoxyphenyl)aniline
CID 135347319
[4-[(3H-benzimidazol-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213218
(3H-benzimidazol-5-ylmethylamino)methanethiol
CID 115227972
2-(3H-benzimidazol-5-ylmethylamino)acetonitrile
CID 115131027
2-acetamido-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide;formic acid
CID 154903850
1-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
CID 115142411

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid (CID 172895635) is 1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid is CCCOc1ccc(-c2cnc(CNCc3ccc4nc[nH]c4c3)nc2)cc1F.O=CO.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid?
The InChIKey is GDVSMMFNCRGHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O.CH2O2/c1-2-7-29-21-6-4-16(9-18(21)23)17-11-25-22(26-12-17)13-24-10-15-3-5-19-20(8-15)28-14-27-19;2-1-3/h3-6,8-9,11-12,14,24H,2,7,10,13H2,1H3,(H,27,28);1H,(H,2,3).
What are the key properties of 1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid?
1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid has a molecular weight of 437.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-N-[[5-(3-fluoro-4-propoxyphenyl)pyrimidin-2-yl]methyl]methanamine;formic acid is sourced from PubChem (CID 172895635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).