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

C27H25N7O — CID 59819606

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(NC(c2ccccc2)c2nc(-c3ccccc3)co2)n1
InChIInChI=1S/C27H25N7O/c1-17-14-23(30-24-15-21(33-34-24)19-12-13-19)31-27(28-17)32-25(20-10-6-3-7-11-20)26-29-22(16-35-26)18-8-4-2-5-9-18/h2-11,14-16,19,25H,12-13H2,1H3,(H3,28,30,31,32,33,34)
InChIKeyZSIWWXOIGBFGSH-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.99
Rot. Bonds8

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

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 59819606) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID59819606
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(NC(c2ccccc2)c2nc(-c3ccccc3)co2)n1
InChIInChI=1S/C27H25N7O/c1-17-14-23(30-24-15-21(33-34-24)19-12-13-19)31-27(28-17)32-25(20-10-6-3-7-11-20)26-29-22(16-35-26)18-8-4-2-5-9-18/h2-11,14-16,19,25H,12-13H2,1H3,(H3,28,30,31,32,33,34)
InChIKeyZSIWWXOIGBFGSH-UHFFFAOYSA-N
XLogP5.99
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine (CID 59819606) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(NC(c2ccccc2)c2nc(-c3ccccc3)co2)n1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ZSIWWXOIGBFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-17-14-23(30-24-15-21(33-34-24)19-12-13-19)31-27(28-17)32-25(20-10-6-3-7-11-20)26-29-22(16-35-26)18-8-4-2-5-9-18/h2-11,14-16,19,25H,12-13H2,1H3,(H3,28,30,31,32,33,34).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 463.55 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[phenyl-(4-phenyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59819606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).