N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine

C22H18ClN7 — CID 25071294

IUPACN-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCc1ncccc1-c1nc2c(Cl)cccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeyDHDVJIWYMLZLBX-ZDUSSCGKSA-N
MW415.89 g/mol
LogP5.10
Rot. Bonds4

About N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 25071294) has the molecular formula C22H18ClN7 and a molecular weight of 415.89 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID25071294
Molecular FormulaC22H18ClN7
Molecular Weight415.89 g/mol
Exact Mass415.13
IUPAC NameN-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCc1ncccc1-c1nc2c(Cl)cccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeyDHDVJIWYMLZLBX-ZDUSSCGKSA-N
XLogP5.10
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.89
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine (CID 25071294) is N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine is Cc1ncccc1-c1nc2c(Cl)cccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12.
What is the InChIKey of N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is DHDVJIWYMLZLBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 415.89 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 25071294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).