N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine

C25H26ClN5O — CID 57329936

IUPACN-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine
SMILESC[C@H](Nc1ncnc2ccccc12)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C25H26ClN5O/c1-17(29-25-19-6-2-3-8-21(19)27-16-28-25)23-15-18-5-4-7-20(26)24(18)22(30-23)9-10-31-11-13-32-14-12-31/h2-8,15-17H,9-14H2,1H3,(H,27,28,29)/t17-/m0/s1
InChIKeyIEALEVFVMNIANC-KRWDZBQOSA-N
MW447.97 g/mol
LogP4.88
Rot. Bonds6

About N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine

N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine (PubChem CID 57329936) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine
PubChem CID57329936
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC NameN-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine
SMILESC[C@H](Nc1ncnc2ccccc12)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C25H26ClN5O/c1-17(29-25-19-6-2-3-8-21(19)27-16-28-25)23-15-18-5-4-7-20(26)24(18)22(30-23)9-10-31-11-13-32-14-12-31/h2-8,15-17H,9-14H2,1H3,(H,27,28,29)/t17-/m0/s1
InChIKeyIEALEVFVMNIANC-KRWDZBQOSA-N
XLogP4.88
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine with MolForge

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Related Compounds

N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76512557
N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 78032857
N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide
CID 123258041
[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 69097751
N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 158680707
N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]quinazolin-4-amine
CID 24508581
N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
CID 69097715
N-[1-(2,4-dichlorophenyl)ethyl]quinazolin-4-amine
CID 60677573
5-chloro-N-[(1R)-1-phenylethyl]quinazolin-4-amine
CID 87057014
8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide
CID 69097761
N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine
CID 79266861
6-chloro-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 70854811

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine (CID 57329936) is N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine is C[C@H](Nc1ncnc2ccccc12)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine?
The InChIKey is IEALEVFVMNIANC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-17(29-25-19-6-2-3-8-21(19)27-16-28-25)23-15-18-5-4-7-20(26)24(18)22(30-23)9-10-31-11-13-32-14-12-31/h2-8,15-17H,9-14H2,1H3,(H,27,28,29)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine?
N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine has a molecular weight of 447.97 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 57329936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).