N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

C29H30ClN7O2 — CID 68749122

IUPACN-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(CN5CCOCC5)n4)ncnc32)cc1
InChIInChI=1S/C29H30ClN7O2/c1-19(24-14-21-4-3-5-23(30)26(21)25(35-24)16-36-10-12-39-13-11-36)34-28-27-29(32-17-31-28)37(18-33-27)15-20-6-8-22(38-2)9-7-20/h3-9,14,17-19H,10-13,15-16H2,1-2H3,(H,31,32,34)/t19-/m0/s1
InChIKeyABHQWNBUVLARLS-IBGZPJMESA-N
MW544.06 g/mol
LogP5.09
Rot. Bonds8

About N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 68749122) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID68749122
Molecular FormulaC29H30ClN7O2
Molecular Weight544.06 g/mol
Exact Mass543.21
IUPAC NameN-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(CN5CCOCC5)n4)ncnc32)cc1
InChIInChI=1S/C29H30ClN7O2/c1-19(24-14-21-4-3-5-23(30)26(21)25(35-24)16-36-10-12-39-13-11-36)34-28-27-29(32-17-31-28)37(18-33-27)15-20-6-8-22(38-2)9-7-20/h3-9,14,17-19H,10-13,15-16H2,1-2H3,(H,31,32,34)/t19-/m0/s1
InChIKeyABHQWNBUVLARLS-IBGZPJMESA-N
XLogP5.09
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.06
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 68749122) is N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(CN5CCOCC5)n4)ncnc32)cc1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is ABHQWNBUVLARLS-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-19(24-14-21-4-3-5-23(30)26(21)25(35-24)16-36-10-12-39-13-11-36)34-28-27-29(32-17-31-28)37(18-33-27)15-20-6-8-22(38-2)9-7-20/h3-9,14,17-19H,10-13,15-16H2,1-2H3,(H,31,32,34)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 544.06 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 68749122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).