2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C25H27N9 — CID 166035557

IUPAC2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCNC(C)C5)cc4)n3)n2)n1
InChIInChI=1S/C25H27N9/c1-17-4-3-5-21(29-17)24-27-12-10-22(32-24)31-23-11-13-28-25(33-23)30-19-6-8-20(9-7-19)34-15-14-26-18(2)16-34/h3-13,18,26H,14-16H2,1-2H3,(H2,27,28,30,31,32,33)
InChIKeyBFUNYBQOPRVCIN-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.92
Rot. Bonds6

About 2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 166035557) has the molecular formula C25H27N9 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
PubChem CID166035557
Molecular FormulaC25H27N9
Molecular Weight453.55 g/mol
Exact Mass453.24
IUPAC Name2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCNC(C)C5)cc4)n3)n2)n1
InChIInChI=1S/C25H27N9/c1-17-4-3-5-21(29-17)24-27-12-10-22(32-24)31-23-11-13-28-25(33-23)30-19-6-8-20(9-7-19)34-15-14-26-18(2)16-34/h3-13,18,26H,14-16H2,1-2H3,(H2,27,28,30,31,32,33)
InChIKeyBFUNYBQOPRVCIN-UHFFFAOYSA-N
XLogP3.92
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 166035557) is 2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCNC(C)C5)cc4)n3)n2)n1.
What is the InChIKey of 2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is BFUNYBQOPRVCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9/c1-17-4-3-5-21(29-17)24-27-12-10-22(32-24)31-23-11-13-28-25(33-23)30-19-6-8-20(9-7-19)34-15-14-26-18(2)16-34/h3-13,18,26H,14-16H2,1-2H3,(H2,27,28,30,31,32,33).
What are the key properties of 2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 453.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).