N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

C23H23Cl2N5O — CID 69180315

IUPACN-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCl.Clc1cccc(Nc2ncnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C23H22ClN5O.ClH/c24-18-2-1-3-19(12-18)27-22-20-13-21(28-23(20)26-15-25-22)17-6-4-16(5-7-17)14-29-8-10-30-11-9-29;/h1-7,12-13,15H,8-11,14H2,(H2,25,26,27,28);1H
InChIKeyBBADZLKFCFSARF-UHFFFAOYSA-N
MW456.38 g/mol
LogP5.28
Rot. Bonds5

About N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 69180315) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID69180315
Molecular FormulaC23H23Cl2N5O
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC NameN-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCl.Clc1cccc(Nc2ncnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C23H22ClN5O.ClH/c24-18-2-1-3-19(12-18)27-22-20-13-21(28-23(20)26-15-25-22)17-6-4-16(5-7-17)14-29-8-10-30-11-9-29;/h1-7,12-13,15H,8-11,14H2,(H2,25,26,27,28);1H
InChIKeyBBADZLKFCFSARF-UHFFFAOYSA-N
XLogP5.28
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-amine
CID 17751819
4-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 72706586
4-(4-Chlorobenzyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine
CID 24993162
1-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 49830280
2-(2,6-dichlorophenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 53373594
8-chloro-N-(3-morpholinopropyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 661700
3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
CID 155289352
Cgp-59326
CID 9816954
(3-Chloro-phenyl)-(9H-pyrimido[4,5-b]indol-4-yl)-amine
CID 9882602
(3-Chloro-phenyl)-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-amine
CID 9948215
(3-Chloro-phenyl)-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methyl-amine
CID 10541248
(3-Chloro-phenyl)-(5-methyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine
CID 10568777

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (CID 69180315) is N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is Cl.Clc1cccc(Nc2ncnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c1.
What is the InChIKey of N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is BBADZLKFCFSARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O.ClH/c24-18-2-1-3-19(12-18)27-22-20-13-21(28-23(20)26-15-25-22)17-6-4-16(5-7-17)14-29-8-10-30-11-9-29;/h1-7,12-13,15H,8-11,14H2,(H2,25,26,27,28);1H.
What are the key properties of N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 456.38 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 69180315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).