2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

C23H22ClN7O — CID 163404096

IUPAC2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CCOCC5)c(Cl)c4)n3)cnnc12
InChIInChI=1S/C23H22ClN7O/c1-15-3-2-4-17-19(14-26-30-22(15)17)28-21-7-8-25-23(29-21)27-16-5-6-20(18(24)13-16)31-9-11-32-12-10-31/h2-8,13-14H,9-12H2,1H3,(H2,25,27,28,29,30)
InChIKeyXZKKWVDSWHRDLB-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.71
Rot. Bonds5

About 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (PubChem CID 163404096) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
PubChem CID163404096
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CCOCC5)c(Cl)c4)n3)cnnc12
InChIInChI=1S/C23H22ClN7O/c1-15-3-2-4-17-19(14-26-30-22(15)17)28-21-7-8-25-23(29-21)27-16-5-6-20(18(24)13-16)31-9-11-32-12-10-31/h2-8,13-14H,9-12H2,1H3,(H2,25,27,28,29,30)
InChIKeyXZKKWVDSWHRDLB-UHFFFAOYSA-N
XLogP4.71
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (CID 163404096) is 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CCOCC5)c(Cl)c4)n3)cnnc12.
What is the InChIKey of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is XZKKWVDSWHRDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O/c1-15-3-2-4-17-19(14-26-30-22(15)17)28-21-7-8-25-23(29-21)27-16-5-6-20(18(24)13-16)31-9-11-32-12-10-31/h2-8,13-14H,9-12H2,1H3,(H2,25,27,28,29,30).
What are the key properties of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 447.93 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163404096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).