N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide

C29H25ClN6O2 — CID 71274048

IUPACN-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C29H25ClN6O2/c1-17(33-27-23(16-32-29(31)35-27)19-8-6-10-21(14-19)34-18(2)37)25-15-20-9-7-13-24(30)26(20)28(38)36(25)22-11-4-3-5-12-22/h3-17H,1-2H3,(H,34,37)(H3,31,32,33,35)/t17-/m0/s1
InChIKeyQTRMGYIJQNXJPH-KRWDZBQOSA-N
MW525.01 g/mol
LogP5.81
Rot. Bonds6

About N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide

N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 71274048) has the molecular formula C29H25ClN6O2 and a molecular weight of 525.01 g/mol. Its IUPAC name is N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide
PubChem CID71274048
Molecular FormulaC29H25ClN6O2
Molecular Weight525.01 g/mol
Exact Mass524.17
IUPAC NameN-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C29H25ClN6O2/c1-17(33-27-23(16-32-29(31)35-27)19-8-6-10-21(14-19)34-18(2)37)25-15-20-9-7-13-24(30)26(20)28(38)36(25)22-11-4-3-5-12-22/h3-17H,1-2H3,(H,34,37)(H3,31,32,33,35)/t17-/m0/s1
InChIKeyQTRMGYIJQNXJPH-KRWDZBQOSA-N
XLogP5.81
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide (CID 71274048) is N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1.
What is the InChIKey of N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is QTRMGYIJQNXJPH-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H25ClN6O2/c1-17(33-27-23(16-32-29(31)35-27)19-8-6-10-21(14-19)34-18(2)37)25-15-20-9-7-13-24(30)26(20)28(38)36(25)22-11-4-3-5-12-22/h3-17H,1-2H3,(H,34,37)(H3,31,32,33,35)/t17-/m0/s1.
What are the key properties of N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide?
N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 525.01 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 71274048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).