3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole

C25H33N7O — CID 46952702

IUPAC3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole
SMILESC=CCn1ncc(CN2CCC(c3nc(N4CCCC4)ncc3-c3cc(C)no3)CC2)c1C
InChIInChI=1S/C25H33N7O/c1-4-9-32-19(3)21(15-27-32)17-30-12-7-20(8-13-30)24-22(23-14-18(2)29-33-23)16-26-25(28-24)31-10-5-6-11-31/h4,14-16,20H,1,5-13,17H2,2-3H3
InChIKeyKHLAIXVAGTTWEC-UHFFFAOYSA-N
MW447.59 g/mol
LogP4.11
Rot. Bonds7

About 3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole

3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole (PubChem CID 46952702) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole
PubChem CID46952702
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole
SMILESC=CCn1ncc(CN2CCC(c3nc(N4CCCC4)ncc3-c3cc(C)no3)CC2)c1C
InChIInChI=1S/C25H33N7O/c1-4-9-32-19(3)21(15-27-32)17-30-12-7-20(8-13-30)24-22(23-14-18(2)29-33-23)16-26-25(28-24)31-10-5-6-11-31/h4,14-16,20H,1,5-13,17H2,2-3H3
InChIKeyKHLAIXVAGTTWEC-UHFFFAOYSA-N
XLogP4.11
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole (CID 46952702) is 3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole is C=CCn1ncc(CN2CCC(c3nc(N4CCCC4)ncc3-c3cc(C)no3)CC2)c1C.
What is the InChIKey of 3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole?
The InChIKey is KHLAIXVAGTTWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-4-9-32-19(3)21(15-27-32)17-30-12-7-20(8-13-30)24-22(23-14-18(2)29-33-23)16-26-25(28-24)31-10-5-6-11-31/h4,14-16,20H,1,5-13,17H2,2-3H3.
What are the key properties of 3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole?
3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole has a molecular weight of 447.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole is sourced from PubChem (CID 46952702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).