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

C22H30N8O2 — CID 59648410

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine
SMILESCCc1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(OCCN3CCCC3)n2)on1
InChIInChI=1S/C22H30N8O2/c1-2-16-11-17(32-29-16)14-23-22-25-19(24-20-12-18(27-28-20)15-5-6-15)13-21(26-22)31-10-9-30-7-3-4-8-30/h11-13,15H,2-10,14H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyWOEUSASDPVJZHL-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.46
Rot. Bonds11

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

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine (PubChem CID 59648410) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine
PubChem CID59648410
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine
SMILESCCc1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(OCCN3CCCC3)n2)on1
InChIInChI=1S/C22H30N8O2/c1-2-16-11-17(32-29-16)14-23-22-25-19(24-20-12-18(27-28-20)15-5-6-15)13-21(26-22)31-10-9-30-7-3-4-8-30/h11-13,15H,2-10,14H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyWOEUSASDPVJZHL-UHFFFAOYSA-N
XLogP3.46
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.46
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)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine (CID 59648410) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine is CCc1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(OCCN3CCCC3)n2)on1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine?
The InChIKey is WOEUSASDPVJZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-2-16-11-17(32-29-16)14-23-22-25-19(24-20-12-18(27-28-20)15-5-6-15)13-21(26-22)31-10-9-30-7-3-4-8-30/h11-13,15H,2-10,14H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine has a molecular weight of 438.54 g/mol, XLogP of 3.46, 11 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)-2-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 59648410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).