4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine

C26H28N8 — CID 163404122

IUPAC4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CC6CCC(C5)N6C)cc4)n3)cnnc12
InChIInChI=1S/C26H28N8/c1-17-4-3-5-22-23(14-28-32-25(17)22)30-24-12-13-27-26(31-24)29-18-6-8-19(9-7-18)34-15-20-10-11-21(16-34)33(20)2/h3-9,12-14,20-21H,10-11,15-16H2,1-2H3,(H2,27,29,30,31,32)
InChIKeyXPRDWKDWJLRIFM-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.50
Rot. Bonds5

About 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine

4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 163404122) has the molecular formula C26H28N8 and a molecular weight of 452.57 g/mol. Its IUPAC name is 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID163404122
Molecular FormulaC26H28N8
Molecular Weight452.57 g/mol
Exact Mass452.24
IUPAC Name4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CC6CCC(C5)N6C)cc4)n3)cnnc12
InChIInChI=1S/C26H28N8/c1-17-4-3-5-22-23(14-28-32-25(17)22)30-24-12-13-27-26(31-24)29-18-6-8-19(9-7-18)34-15-20-10-11-21(16-34)33(20)2/h3-9,12-14,20-21H,10-11,15-16H2,1-2H3,(H2,27,29,30,31,32)
InChIKeyXPRDWKDWJLRIFM-UHFFFAOYSA-N
XLogP4.50
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.50
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 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine (CID 163404122) is 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CC6CCC(C5)N6C)cc4)n3)cnnc12.
What is the InChIKey of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is XPRDWKDWJLRIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8/c1-17-4-3-5-22-23(14-28-32-25(17)22)30-24-12-13-27-26(31-24)29-18-6-8-19(9-7-18)34-15-20-10-11-21(16-34)33(20)2/h3-9,12-14,20-21H,10-11,15-16H2,1-2H3,(H2,27,29,30,31,32).
What are the key properties of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 452.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163404122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).