(3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine

C18H19ClF2N6O — CID 155195074

IUPAC(3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCOc1cc(F)c2nc(N3CC[C@@H](F)[C@H](N)C3)n(Cc3ncc(Cl)cn3)c2c1
InChIInChI=1S/C18H19ClF2N6O/c1-28-11-4-13(21)17-15(5-11)27(9-16-23-6-10(19)7-24-16)18(25-17)26-3-2-12(20)14(22)8-26/h4-7,12,14H,2-3,8-9,22H2,1H3/t12-,14-/m1/s1
InChIKeyLAVRDVHZGGEPJZ-TZMCWYRMSA-N
MW408.84 g/mol
LogP2.55
Rot. Bonds4

About (3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine

(3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 155195074) has the molecular formula C18H19ClF2N6O and a molecular weight of 408.84 g/mol. Its IUPAC name is (3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID155195074
Molecular FormulaC18H19ClF2N6O
Molecular Weight408.84 g/mol
Exact Mass408.13
IUPAC Name(3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCOc1cc(F)c2nc(N3CC[C@@H](F)[C@H](N)C3)n(Cc3ncc(Cl)cn3)c2c1
InChIInChI=1S/C18H19ClF2N6O/c1-28-11-4-13(21)17-15(5-11)27(9-16-23-6-10(19)7-24-16)18(25-17)26-3-2-12(20)14(22)8-26/h4-7,12,14H,2-3,8-9,22H2,1H3/t12-,14-/m1/s1
InChIKeyLAVRDVHZGGEPJZ-TZMCWYRMSA-N
XLogP2.55
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,6-Difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine
CID 9543517
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
5-fluoro-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole
CID 11532065
6-Chloro-8-methoxy-3,4-dimethyl-1-(3-methyl-4-pyridinyl)imidazo[1,5-a]quinoxaline
CID 49821714
N-[4-[1-methyl-2-[3-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 57568471
N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 57568562
6-methoxy-2-pyridin-2-yl-1H-benzimidazole
CID 186762
N-(4-methoxyphenyl)-1-methyl-1H-imidazo[4,5-c]pyridin-4-amine
CID 15266433
5-fluoro-1-(4-(3-(4-methylpiperazin-1-yl)propoxy)phenyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole
CID 11655227
1-(4-(3-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)propoxy)phenyl)-5-fluoro-2-(pyridin-2-yl)-1H-benzo[d]imidazole
CID 11711947
N*2*-(4-Amino-cyclohexyl)-9-ethyl-N*6*-(3-methoxy-phenyl)-9H-purine-2,6-diamine
CID 21988220
N*2*-(2-Amino-ethyl)-9-ethyl-N*6*-(3-methoxy-phenyl)-9H-purine-2,6-diamine
CID 21988310

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 155195074) is (3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine is COc1cc(F)c2nc(N3CC[C@@H](F)[C@H](N)C3)n(Cc3ncc(Cl)cn3)c2c1.
What is the InChIKey of (3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is LAVRDVHZGGEPJZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H19ClF2N6O/c1-28-11-4-13(21)17-15(5-11)27(9-16-23-6-10(19)7-24-16)18(25-17)26-3-2-12(20)14(22)8-26/h4-7,12,14H,2-3,8-9,22H2,1H3/t12-,14-/m1/s1.
What are the key properties of (3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 408.84 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-methoxybenzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 155195074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).