4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

C25H27N7 — CID 163404129

IUPAC4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(CC5CCNCC5)cc4)n3)cnnc12
InChIInChI=1S/C25H27N7/c1-17-3-2-4-21-22(16-28-32-24(17)21)30-23-11-14-27-25(31-23)29-20-7-5-18(6-8-20)15-19-9-12-26-13-10-19/h2-8,11,14,16,19,26H,9-10,12-13,15H2,1H3,(H2,27,29,30,31,32)
InChIKeyUFQRQSWJIOMAPJ-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.76
Rot. Bonds6

About 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 163404129) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID163404129
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(CC5CCNCC5)cc4)n3)cnnc12
InChIInChI=1S/C25H27N7/c1-17-3-2-4-21-22(16-28-32-24(17)21)30-23-11-14-27-25(31-23)29-20-7-5-18(6-8-20)15-19-9-12-26-13-10-19/h2-8,11,14,16,19,26H,9-10,12-13,15H2,1H3,(H2,27,29,30,31,32)
InChIKeyUFQRQSWJIOMAPJ-UHFFFAOYSA-N
XLogP4.76
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 163404129) is 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4ccc(CC5CCNCC5)cc4)n3)cnnc12.
What is the InChIKey of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is UFQRQSWJIOMAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7/c1-17-3-2-4-21-22(16-28-32-24(17)21)30-23-11-14-27-25(31-23)29-20-7-5-18(6-8-20)15-19-9-12-26-13-10-19/h2-8,11,14,16,19,26H,9-10,12-13,15H2,1H3,(H2,27,29,30,31,32).
What are the key properties of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 425.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(piperidin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163404129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).