N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine

C21H22ClN7O — CID 53251192

IUPACN-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESCOC1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)C1
InChIInChI=1S/C21H22ClN7O/c1-12(28-21-18-20(25-10-24-18)26-11-27-21)15-8-16(22)14-4-3-6-23-17(14)19(15)29-7-5-13(9-29)30-2/h3-4,6,8,10-13H,5,7,9H2,1-2H3,(H2,24,25,26,27,28)
InChIKeySXUQDSNSGWVAKG-UHFFFAOYSA-N
MW423.91 g/mol
LogP3.95
Rot. Bonds5

About N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine (PubChem CID 53251192) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
PubChem CID53251192
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC NameN-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESCOC1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)C1
InChIInChI=1S/C21H22ClN7O/c1-12(28-21-18-20(25-10-24-18)26-11-27-21)15-8-16(22)14-4-3-6-23-17(14)19(15)29-7-5-13(9-29)30-2/h3-4,6,8,10-13H,5,7,9H2,1-2H3,(H2,24,25,26,27,28)
InChIKeySXUQDSNSGWVAKG-UHFFFAOYSA-N
XLogP3.95
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine (CID 53251192) is N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine is COC1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)C1.
What is the InChIKey of N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
The InChIKey is SXUQDSNSGWVAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-12(28-21-18-20(25-10-24-18)26-11-27-21)15-8-16(22)14-4-3-6-23-17(14)19(15)29-7-5-13(9-29)30-2/h3-4,6,8,10-13H,5,7,9H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine has a molecular weight of 423.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 53251192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).