4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine

C24H23N9O2 — CID 68936873

IUPAC4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCc2cc(Nc3ccnc(NC(c4ncccn4)c4cnco4)n3)n[nH]2)c1
InChIInChI=1S/C24H23N9O2/c1-34-18-5-2-4-16(12-18)6-7-17-13-21(33-32-17)29-20-8-11-28-24(30-20)31-22(19-14-25-15-35-19)23-26-9-3-10-27-23/h2-5,8-15,22H,6-7H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyOVFPBJJXOJLGRW-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.72
Rot. Bonds10

About 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine

4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 68936873) has the molecular formula C24H23N9O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID68936873
Molecular FormulaC24H23N9O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCc2cc(Nc3ccnc(NC(c4ncccn4)c4cnco4)n3)n[nH]2)c1
InChIInChI=1S/C24H23N9O2/c1-34-18-5-2-4-16(12-18)6-7-17-13-21(33-32-17)29-20-8-11-28-24(30-20)31-22(19-14-25-15-35-19)23-26-9-3-10-27-23/h2-5,8-15,22H,6-7H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyOVFPBJJXOJLGRW-UHFFFAOYSA-N
XLogP3.72
TPSA139.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine (CID 68936873) is 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine is COc1cccc(CCc2cc(Nc3ccnc(NC(c4ncccn4)c4cnco4)n3)n[nH]2)c1.
What is the InChIKey of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is OVFPBJJXOJLGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O2/c1-34-18-5-2-4-16(12-18)6-7-17-13-21(33-32-17)29-20-8-11-28-24(30-20)31-22(19-14-25-15-35-19)23-26-9-3-10-27-23/h2-5,8-15,22H,6-7H2,1H3,(H3,28,29,30,31,32,33).
What are the key properties of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine?
4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 469.51 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68936873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).