N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide

C26H27FN8O — CID 121366303

IUPACN-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4cnc(N5CCCC5)nc4)c(C4CC4)n3)c(F)cc12
InChIInChI=1S/C26H27FN8O/c27-21-10-20-18(5-6-29-23(20)28)9-19(21)13-30-25(36)22-15-35(24(33-22)17-3-4-17)14-16-11-31-26(32-12-16)34-7-1-2-8-34/h5-6,9-12,15,17H,1-4,7-8,13-14H2,(H2,28,29)(H,30,36)
InChIKeyMMKMZRYWEVLVRB-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.40
Rot. Bonds7

About N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide

N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide (PubChem CID 121366303) has the molecular formula C26H27FN8O and a molecular weight of 486.56 g/mol. Its IUPAC name is N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide
PubChem CID121366303
Molecular FormulaC26H27FN8O
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC NameN-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4cnc(N5CCCC5)nc4)c(C4CC4)n3)c(F)cc12
InChIInChI=1S/C26H27FN8O/c27-21-10-20-18(5-6-29-23(20)28)9-19(21)13-30-25(36)22-15-35(24(33-22)17-3-4-17)14-16-11-31-26(32-12-16)34-7-1-2-8-34/h5-6,9-12,15,17H,1-4,7-8,13-14H2,(H2,28,29)(H,30,36)
InChIKeyMMKMZRYWEVLVRB-UHFFFAOYSA-N
XLogP3.40
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide
CID 121366593
N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide
CID 121366387
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 121366572
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 121366383
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 121366427
2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256918
2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305661
1-(cyclopropylmethyl)-N-[(3,5-difluorophenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97361706
N-(pyridin-4-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249408
(6R)-N-[(2,5-difluorophenyl)methyl]-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 95111936
2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
CID 109303801
4-amino-N-benzyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 53143942

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide?
The IUPAC name of N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide (CID 121366303) is N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide?
The canonical SMILES for N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4cnc(N5CCCC5)nc4)c(C4CC4)n3)c(F)cc12.
What is the InChIKey of N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide?
The InChIKey is MMKMZRYWEVLVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O/c27-21-10-20-18(5-6-29-23(20)28)9-19(21)13-30-25(36)22-15-35(24(33-22)17-3-4-17)14-16-11-31-26(32-12-16)34-7-1-2-8-34/h5-6,9-12,15,17H,1-4,7-8,13-14H2,(H2,28,29)(H,30,36).
What are the key properties of N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide?
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 121366303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).