5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one

C25H27N9O2 — CID 138661820

IUPAC5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one
SMILESC/N=C/c1[nH]c(=O)c(-c2nc3cc(C(=O)N4CCCC4)c(C)cc3[nH]2)c(NCc2ncccn2)c1N
InChIInChI=1S/C25H27N9O2/c1-14-10-16-17(11-15(14)25(36)34-8-3-4-9-34)32-23(31-16)20-22(30-13-19-28-6-5-7-29-19)21(26)18(12-27-2)33-24(20)35/h5-7,10-12H,3-4,8-9,13,26H2,1-2H3,(H,31,32)(H2,30,33,35)/b27-12+
InChIKeyMSNDPYIUEHJTCC-KKMKTNMSSA-N
MW485.55 g/mol
LogP2.50
Rot. Bonds6

About 5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one

5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one (PubChem CID 138661820) has the molecular formula C25H27N9O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one
PubChem CID138661820
Molecular FormulaC25H27N9O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Name5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one
SMILESC/N=C/c1[nH]c(=O)c(-c2nc3cc(C(=O)N4CCCC4)c(C)cc3[nH]2)c(NCc2ncccn2)c1N
InChIInChI=1S/C25H27N9O2/c1-14-10-16-17(11-15(14)25(36)34-8-3-4-9-34)32-23(31-16)20-22(30-13-19-28-6-5-7-29-19)21(26)18(12-27-2)33-24(20)35/h5-7,10-12H,3-4,8-9,13,26H2,1-2H3,(H,31,32)(H2,30,33,35)/b27-12+
InChIKeyMSNDPYIUEHJTCC-KKMKTNMSSA-N
XLogP2.50
TPSA158.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one?
The IUPAC name of 5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one (CID 138661820) is 5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one.
What is the SMILES notation for 5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one?
The canonical SMILES for 5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one is C/N=C/c1[nH]c(=O)c(-c2nc3cc(C(=O)N4CCCC4)c(C)cc3[nH]2)c(NCc2ncccn2)c1N.
What is the InChIKey of 5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one?
The InChIKey is MSNDPYIUEHJTCC-KKMKTNMSSA-N. The full InChI is InChI=1S/C25H27N9O2/c1-14-10-16-17(11-15(14)25(36)34-8-3-4-9-34)32-23(31-16)20-22(30-13-19-28-6-5-7-29-19)21(26)18(12-27-2)33-24(20)35/h5-7,10-12H,3-4,8-9,13,26H2,1-2H3,(H,31,32)(H2,30,33,35)/b27-12+.
What are the key properties of 5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one?
5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one has a molecular weight of 485.55 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(methyliminomethyl)-3-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-4-(pyrimidin-2-ylmethylamino)-1H-pyridin-2-one is sourced from PubChem (CID 138661820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).