N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine

C21H20ClF2N7 — CID 76512530

IUPACN-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CN2CCC(F)(F)C2)n1
InChIInChI=1S/C21H20ClF2N7/c1-12(29-20-18-19(26-10-25-18)27-11-28-20)15-7-13-3-2-4-14(22)17(13)16(30-15)8-31-6-5-21(23,24)9-31/h2-4,7,10-12H,5-6,8-9H2,1H3,(H2,25,26,27,28,29)
InChIKeyQVCMAHXJMDVPKH-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.57
Rot. Bonds5

About N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 76512530) has the molecular formula C21H20ClF2N7 and a molecular weight of 443.89 g/mol. Its IUPAC name is N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID76512530
Molecular FormulaC21H20ClF2N7
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC NameN-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CN2CCC(F)(F)C2)n1
InChIInChI=1S/C21H20ClF2N7/c1-12(29-20-18-19(26-10-25-18)27-11-28-20)15-7-13-3-2-4-14(22)17(13)16(30-15)8-31-6-5-21(23,24)9-31/h2-4,7,10-12H,5-6,8-9H2,1H3,(H2,25,26,27,28,29)
InChIKeyQVCMAHXJMDVPKH-UHFFFAOYSA-N
XLogP4.57
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
N-{(1s)-1-[8-Chloro-2-(3-Fluorophenyl)quinolin-3-Yl]ethyl}-9h-Purin-6-Amine
CID 57707893
6-(3-chlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10522705
1-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 49830280
2-(2,6-dichlorophenyl)-N-(6-methylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 67383612
N4-(2-(2,6-Dichlorophenyl)-3H-imidazo[4,5-c]pyridin-4-yl)-N6-methylpyrimidine-4,6-diamine
CID 67383893
2-(2,6-dichlorophenyl)-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 68234726
6-N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 71222450
(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392711
1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine
CID 139392904
N'-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N,N-di(propan-2-yl)ethane-1,2-diamine
CID 945022
8-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 664853

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 76512530) is N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CN2CCC(F)(F)C2)n1.
What is the InChIKey of N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is QVCMAHXJMDVPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N7/c1-12(29-20-18-19(26-10-25-18)27-11-28-20)15-7-13-3-2-4-14(22)17(13)16(30-15)8-31-6-5-21(23,24)9-31/h2-4,7,10-12H,5-6,8-9H2,1H3,(H2,25,26,27,28,29).
What are the key properties of N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 443.89 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-chloro-1-[(3,3-difluoropyrrolidin-1-yl)methyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 76512530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).