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

C27H34N10O — CID 59758110

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
SMILESCN1CCN(CCNc2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1
InChIInChI=1S/C27H34N10O/c1-36-11-13-37(14-12-36)10-9-28-24-17-25(30-26-16-22(33-34-26)20-7-8-20)32-27(31-24)29-18-21-15-23(35-38-21)19-5-3-2-4-6-19/h2-6,15-17,20H,7-14,18H2,1H3,(H4,28,29,30,31,32,33,34)
InChIKeyVGFSYBOHWAJART-UHFFFAOYSA-N
MW514.64 g/mol
LogP3.75
Rot. Bonds11

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

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine (PubChem CID 59758110) has the molecular formula C27H34N10O and a molecular weight of 514.64 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
PubChem CID59758110
Molecular FormulaC27H34N10O
Molecular Weight514.64 g/mol
Exact Mass514.29
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
SMILESCN1CCN(CCNc2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1
InChIInChI=1S/C27H34N10O/c1-36-11-13-37(14-12-36)10-9-28-24-17-25(30-26-16-22(33-34-26)20-7-8-20)32-27(31-24)29-18-21-15-23(35-38-21)19-5-3-2-4-6-19/h2-6,15-17,20H,7-14,18H2,1H3,(H4,28,29,30,31,32,33,34)
InChIKeyVGFSYBOHWAJART-UHFFFAOYSA-N
XLogP3.75
TPSA123.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine (CID 59758110) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine is CN1CCN(CCNc2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?
The InChIKey is VGFSYBOHWAJART-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N10O/c1-36-11-13-37(14-12-36)10-9-28-24-17-25(30-26-16-22(33-34-26)20-7-8-20)32-27(31-24)29-18-21-15-23(35-38-21)19-5-3-2-4-6-19/h2-6,15-17,20H,7-14,18H2,1H3,(H4,28,29,30,31,32,33,34).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine has a molecular weight of 514.64 g/mol, XLogP of 3.75, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 59758110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).