4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine

C27H30FN7O2 — CID 135329345

IUPAC4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine
SMILESCO/N=C/c1cc(OC)c2nc(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(N)CC3)[nH]c2c1
InChIInChI=1S/C27H30FN7O2/c1-15-8-17(12-18(28)9-15)20-14-31-26(30)23(25(20)35-6-4-19(29)5-7-35)27-33-21-10-16(13-32-37-3)11-22(36-2)24(21)34-27/h8-14,19H,4-7,29H2,1-3H3,(H2,30,31)(H,33,34)/b32-13+
InChIKeyFHPZKWYAJPTFOS-JJKQSNDFSA-N
MW503.58 g/mol
LogP4.24
Rot. Bonds6

About 4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine

4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine (PubChem CID 135329345) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine
PubChem CID135329345
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine
SMILESCO/N=C/c1cc(OC)c2nc(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(N)CC3)[nH]c2c1
InChIInChI=1S/C27H30FN7O2/c1-15-8-17(12-18(28)9-15)20-14-31-26(30)23(25(20)35-6-4-19(29)5-7-35)27-33-21-10-16(13-32-37-3)11-22(36-2)24(21)34-27/h8-14,19H,4-7,29H2,1-3H3,(H2,30,31)(H,33,34)/b32-13+
InChIKeyFHPZKWYAJPTFOS-JJKQSNDFSA-N
XLogP4.24
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine (CID 135329345) is 4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine is CO/N=C/c1cc(OC)c2nc(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(N)CC3)[nH]c2c1.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine?
The InChIKey is FHPZKWYAJPTFOS-JJKQSNDFSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-15-8-17(12-18(28)9-15)20-14-31-26(30)23(25(20)35-6-4-19(29)5-7-35)27-33-21-10-16(13-32-37-3)11-22(36-2)24(21)34-27/h8-14,19H,4-7,29H2,1-3H3,(H2,30,31)(H,33,34)/b32-13+.
What are the key properties of 4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine?
4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine has a molecular weight of 503.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine is sourced from PubChem (CID 135329345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).