1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide

C22H20FN7O2 — CID 118240600

IUPAC1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)NCC2
InChIInChI=1S/C22H20FN7O2/c1-32-22-28-17-14(19(24)31)6-3-7-16(17)30(22)21-27-15-8-9-25-18(15)20(29-21)26-11-12-4-2-5-13(23)10-12/h2-7,10,25H,8-9,11H2,1H3,(H2,24,31)(H,26,27,29)
InChIKeyJYXVEWOUHBKABM-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.64
Rot. Bonds6

About 1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide

1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide (PubChem CID 118240600) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
PubChem CID118240600
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)NCC2
InChIInChI=1S/C22H20FN7O2/c1-32-22-28-17-14(19(24)31)6-3-7-16(17)30(22)21-27-15-8-9-25-18(15)20(29-21)26-11-12-4-2-5-13(23)10-12/h2-7,10,25H,8-9,11H2,1H3,(H2,24,31)(H,26,27,29)
InChIKeyJYXVEWOUHBKABM-UHFFFAOYSA-N
XLogP2.64
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685265
1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118239917
1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141118
1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141117
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205902
6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240334
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685445
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide
CID 122685178
1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141224
[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid
CID 140755607

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide (CID 118240600) is 1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)NCC2.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The InChIKey is JYXVEWOUHBKABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-32-22-28-17-14(19(24)31)6-3-7-16(17)30(22)21-27-15-8-9-25-18(15)20(29-21)26-11-12-4-2-5-13(23)10-12/h2-7,10,25H,8-9,11H2,1H3,(H2,24,31)(H,26,27,29).
What are the key properties of 1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide has a molecular weight of 433.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide is sourced from PubChem (CID 118240600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).