6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine

C27H36N10O — CID 59757794

IUPAC6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine
SMILESCC(C)c1cc(Nc2cc(NCCN3CCN(C)CC3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1
InChIInChI=1S/C27H36N10O/c1-19(2)22-16-26(34-33-22)30-25-17-24(28-9-10-37-13-11-36(3)12-14-37)31-27(32-25)29-18-21-15-23(35-38-21)20-7-5-4-6-8-20/h4-8,15-17,19H,9-14,18H2,1-3H3,(H4,28,29,30,31,32,33,34)
InChIKeyQOQVMWZCPVSBBC-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.99
Rot. Bonds11

About 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine

6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine (PubChem CID 59757794) has the molecular formula C27H36N10O and a molecular weight of 516.65 g/mol. Its IUPAC name is 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine
PubChem CID59757794
Molecular FormulaC27H36N10O
Molecular Weight516.65 g/mol
Exact Mass516.31
IUPAC Name6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine
SMILESCC(C)c1cc(Nc2cc(NCCN3CCN(C)CC3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1
InChIInChI=1S/C27H36N10O/c1-19(2)22-16-26(34-33-22)30-25-17-24(28-9-10-37-13-11-36(3)12-14-37)31-27(32-25)29-18-21-15-23(35-38-21)20-7-5-4-6-8-20/h4-8,15-17,19H,9-14,18H2,1-3H3,(H4,28,29,30,31,32,33,34)
InChIKeyQOQVMWZCPVSBBC-UHFFFAOYSA-N
XLogP3.99
TPSA123.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine (CID 59757794) is 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine is CC(C)c1cc(Nc2cc(NCCN3CCN(C)CC3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1.
What is the InChIKey of 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
The InChIKey is QOQVMWZCPVSBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N10O/c1-19(2)22-16-26(34-33-22)30-25-17-24(28-9-10-37-13-11-36(3)12-14-37)31-27(32-25)29-18-21-15-23(35-38-21)20-7-5-4-6-8-20/h4-8,15-17,19H,9-14,18H2,1-3H3,(H4,28,29,30,31,32,33,34).
What are the key properties of 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine has a molecular weight of 516.65 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 59757794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).