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

C23H21ClN6O — CID 21262640

IUPACN-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1cccc(Nc2ncnc3[nH]c(-c4ccc(/N=C/N5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C23H21ClN6O/c24-17-2-1-3-19(12-17)28-22-20-13-21(29-23(20)26-14-25-22)16-4-6-18(7-5-16)27-15-30-8-10-31-11-9-30/h1-7,12-15H,8-11H2,(H2,25,26,28,29)/b27-15+
InChIKeyOKQBRJKNDDAIKW-JFLMPSFJSA-N
MW432.92 g/mol
LogP5.01
Rot. Bonds5

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

N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 21262640) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID21262640
Molecular FormulaC23H21ClN6O
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC NameN-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1cccc(Nc2ncnc3[nH]c(-c4ccc(/N=C/N5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C23H21ClN6O/c24-17-2-1-3-19(12-17)28-22-20-13-21(29-23(20)26-14-25-22)16-4-6-18(7-5-16)27-15-30-8-10-31-11-9-30/h1-7,12-15H,8-11H2,(H2,25,26,28,29)/b27-15+
InChIKeyOKQBRJKNDDAIKW-JFLMPSFJSA-N
XLogP5.01
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.92
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 21262640) is N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1cccc(Nc2ncnc3[nH]c(-c4ccc(/N=C/N5CCOCC5)cc4)cc23)c1.
What is the InChIKey of N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OKQBRJKNDDAIKW-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H21ClN6O/c24-17-2-1-3-19(12-17)28-22-20-13-21(29-23(20)26-14-25-22)16-4-6-18(7-5-16)27-15-30-8-10-31-11-9-30/h1-7,12-15H,8-11H2,(H2,25,26,28,29)/b27-15+.
What are the key properties of N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-6-[4-(morpholin-4-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 432.92 g/mol, XLogP of 5.01, 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-ylmethylideneamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21262640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).