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

C26H30N8O2 — CID 59758090

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCN1CCC(Oc2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1
InChIInChI=1S/C26H30N8O2/c1-34-11-9-19(10-12-34)35-25-15-23(28-24-14-21(31-32-24)18-7-8-18)29-26(30-25)27-16-20-13-22(33-36-20)17-5-3-2-4-6-17/h2-6,13-15,18-19H,7-12,16H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyZLGMNMGZVRIHFJ-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.56
Rot. Bonds9

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

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 59758090) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID59758090
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCN1CCC(Oc2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1
InChIInChI=1S/C26H30N8O2/c1-34-11-9-19(10-12-34)35-25-15-23(28-24-14-21(31-32-24)18-7-8-18)29-26(30-25)27-16-20-13-22(33-36-20)17-5-3-2-4-6-17/h2-6,13-15,18-19H,7-12,16H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyZLGMNMGZVRIHFJ-UHFFFAOYSA-N
XLogP4.56
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 59758090) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is CN1CCC(Oc2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ZLGMNMGZVRIHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-34-11-9-19(10-12-34)35-25-15-23(28-24-14-21(31-32-24)18-7-8-18)29-26(30-25)27-16-20-13-22(33-36-20)17-5-3-2-4-6-17/h2-6,13-15,18-19H,7-12,16H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 486.58 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59758090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).