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

C27H33N9O — CID 59757969

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine
SMILESc1ccc(-c2cc(CNc3nc(NCCN4CCCCC4)cc(Nc4cc(C5CC5)[nH]n4)n3)on2)cc1
InChIInChI=1S/C27H33N9O/c1-3-7-19(8-4-1)23-15-21(37-35-23)18-29-27-31-24(28-11-14-36-12-5-2-6-13-36)17-25(32-27)30-26-16-22(33-34-26)20-9-10-20/h1,3-4,7-8,15-17,20H,2,5-6,9-14,18H2,(H4,28,29,30,31,32,33,34)
InChIKeyDIBPYFYTJMBYEM-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.99
Rot. Bonds11

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

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine (PubChem CID 59757969) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine
PubChem CID59757969
Molecular FormulaC27H33N9O
Molecular Weight499.62 g/mol
Exact Mass499.28
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine
SMILESc1ccc(-c2cc(CNc3nc(NCCN4CCCCC4)cc(Nc4cc(C5CC5)[nH]n4)n3)on2)cc1
InChIInChI=1S/C27H33N9O/c1-3-7-19(8-4-1)23-15-21(37-35-23)18-29-27-31-24(28-11-14-36-12-5-2-6-13-36)17-25(32-27)30-26-16-22(33-34-26)20-9-10-20/h1,3-4,7-8,15-17,20H,2,5-6,9-14,18H2,(H4,28,29,30,31,32,33,34)
InChIKeyDIBPYFYTJMBYEM-UHFFFAOYSA-N
XLogP4.99
TPSA119.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)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)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine (CID 59757969) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine is c1ccc(-c2cc(CNc3nc(NCCN4CCCCC4)cc(Nc4cc(C5CC5)[nH]n4)n3)on2)cc1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine?
The InChIKey is DIBPYFYTJMBYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O/c1-3-7-19(8-4-1)23-15-21(37-35-23)18-29-27-31-24(28-11-14-36-12-5-2-6-13-36)17-25(32-27)30-26-16-22(33-34-26)20-9-10-20/h1,3-4,7-8,15-17,20H,2,5-6,9-14,18H2,(H4,28,29,30,31,32,33,34).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine has a molecular weight of 499.62 g/mol, XLogP of 4.99, 11 rotatable bonds, 4 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)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 59757969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).