2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

C22H31N5O2 — CID 154565807

IUPAC2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)CCCn2cccn2)C1
InChIInChI=1S/C22H31N5O2/c1-21(2,3)20-24-18-16(19(29)25-20)8-10-22(18)9-5-12-26(15-22)17(28)7-4-13-27-14-6-11-23-27/h6,11,14H,4-5,7-10,12-13,15H2,1-3H3,(H,24,25,29)
InChIKeyLKYXDQHUNIYNDI-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.55
Rot. Bonds4

About 2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154565807) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154565807
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)CCCn2cccn2)C1
InChIInChI=1S/C22H31N5O2/c1-21(2,3)20-24-18-16(19(29)25-20)8-10-22(18)9-5-12-26(15-22)17(28)7-4-13-27-14-6-11-23-27/h6,11,14H,4-5,7-10,12-13,15H2,1-3H3,(H,24,25,29)
InChIKeyLKYXDQHUNIYNDI-UHFFFAOYSA-N
XLogP2.55
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-1'-(2-cyclohexylacetyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154816551
2-tert-butyl-1'-[2-(2-oxopiperidin-1-yl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154568232
N-butyl-2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carboxamide
CID 154822634
2-tert-butyl-1'-[2-(cyclopropylamino)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154565744
2-tert-butyl-1'-(pyridine-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154817716
2-tert-butyl-1'-(2-methyl-3-pyrazol-1-ylpropanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155505128
2-tert-butyl-1'-(cyclobutanecarbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154821548
2-tert-butyl-1'-(5-propyl-1H-pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154567235
2-tert-butyl-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155493449
2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154564858
1-(2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-3-pyrazol-1-ylpropan-1-one
CID 135091787
(3S)-3-methyl-1-(4-pyrazol-1-ylbutanoyl)piperidine-3-carboxylic acid
CID 124755509

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 154565807) is 2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)CCCn2cccn2)C1.
What is the InChIKey of 2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is LKYXDQHUNIYNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-21(2,3)20-24-18-16(19(29)25-20)8-10-22(18)9-5-12-26(15-22)17(28)7-4-13-27-14-6-11-23-27/h6,11,14H,4-5,7-10,12-13,15H2,1-3H3,(H,24,25,29).
What are the key properties of 2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 397.52 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154565807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).