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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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).