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

C25H31N9O — CID 59757779

IUPAC6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCC(C)c1cc(Nc2cc(N3CCN(C)CC3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1
InChIInChI=1S/C25H31N9O/c1-17(2)20-14-23(31-30-20)27-22-15-24(34-11-9-33(3)10-12-34)29-25(28-22)26-16-19-13-21(32-35-19)18-7-5-4-6-8-18/h4-8,13-15,17H,9-12,16H2,1-3H3,(H3,26,27,28,29,30,31)
InChIKeyZJZZFKHUNJUOIF-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.09
Rot. Bonds8

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

6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 59757779) has the molecular formula C25H31N9O and a molecular weight of 473.59 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID59757779
Molecular FormulaC25H31N9O
Molecular Weight473.59 g/mol
Exact Mass473.27
IUPAC Name6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCC(C)c1cc(Nc2cc(N3CCN(C)CC3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1
InChIInChI=1S/C25H31N9O/c1-17(2)20-14-23(31-30-20)27-22-15-24(34-11-9-33(3)10-12-34)29-25(28-22)26-16-19-13-21(32-35-19)18-7-5-4-6-8-18/h4-8,13-15,17H,9-12,16H2,1-3H3,(H3,26,27,28,29,30,31)
InChIKeyZJZZFKHUNJUOIF-UHFFFAOYSA-N
XLogP4.09
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 59757779) is 6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is CC(C)c1cc(Nc2cc(N3CCN(C)CC3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is ZJZZFKHUNJUOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O/c1-17(2)20-14-23(31-30-20)27-22-15-24(34-11-9-33(3)10-12-34)29-25(28-22)26-16-19-13-21(32-35-19)18-7-5-4-6-8-18/h4-8,13-15,17H,9-12,16H2,1-3H3,(H3,26,27,28,29,30,31).
What are the key properties of 6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 473.59 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59757779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).