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

C21H19N9O2 — CID 68931384

IUPAC4-N-[5-[2-(furan-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESc1cnc(C(Nc2nccc(Nc3cc(CCc4ccco4)[nH]n3)n2)c2cnco2)nc1
InChIInChI=1S/C21H19N9O2/c1-3-15(31-10-1)5-4-14-11-18(30-29-14)26-17-6-9-25-21(27-17)28-19(16-12-22-13-32-16)20-23-7-2-8-24-20/h1-3,6-13,19H,4-5H2,(H3,25,26,27,28,29,30)
InChIKeyVZKRIUZMTRJXGL-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.30
Rot. Bonds9

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

4-N-[5-[2-(furan-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 68931384) has the molecular formula C21H19N9O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-N-[5-[2-(furan-2-yl)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-(furan-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID68931384
Molecular FormulaC21H19N9O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name4-N-[5-[2-(furan-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESc1cnc(C(Nc2nccc(Nc3cc(CCc4ccco4)[nH]n3)n2)c2cnco2)nc1
InChIInChI=1S/C21H19N9O2/c1-3-15(31-10-1)5-4-14-11-18(30-29-14)26-17-6-9-25-21(27-17)28-19(16-12-22-13-32-16)20-23-7-2-8-24-20/h1-3,6-13,19H,4-5H2,(H3,25,26,27,28,29,30)
InChIKeyVZKRIUZMTRJXGL-UHFFFAOYSA-N
XLogP3.30
TPSA143.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-[5-[2-(furan-2-yl)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-(furan-2-yl)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-(furan-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine (CID 68931384) is 4-N-[5-[2-(furan-2-yl)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-(furan-2-yl)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-(furan-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine is c1cnc(C(Nc2nccc(Nc3cc(CCc4ccco4)[nH]n3)n2)c2cnco2)nc1.
What is the InChIKey of 4-N-[5-[2-(furan-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is VZKRIUZMTRJXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9O2/c1-3-15(31-10-1)5-4-14-11-18(30-29-14)26-17-6-9-25-21(27-17)28-19(16-12-22-13-32-16)20-23-7-2-8-24-20/h1-3,6-13,19H,4-5H2,(H3,25,26,27,28,29,30).
What are the key properties of 4-N-[5-[2-(furan-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1,3-oxazol-5-yl(pyrimidin-2-yl)methyl]pyrimidine-2,4-diamine?
4-N-[5-[2-(furan-2-yl)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 429.44 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[2-(furan-2-yl)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 68931384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).