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

C20H28ClN5O — CID 154816160

IUPAC2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1[nH]nc(CN2CCCC3(CCc4c3nc(C(C)(C)C)[nH]c4=O)C2)c1Cl
InChIInChI=1S/C20H28ClN5O/c1-12-15(21)14(25-24-12)10-26-9-5-7-20(11-26)8-6-13-16(20)22-18(19(2,3)4)23-17(13)27/h5-11H2,1-4H3,(H,24,25)(H,22,23,27)
InChIKeyXNLQEFOMWBFZLG-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.23
Rot. Bonds2

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

2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154816160) has the molecular formula C20H28ClN5O and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154816160
Molecular FormulaC20H28ClN5O
Molecular Weight389.93 g/mol
Exact Mass389.20
IUPAC Name2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1[nH]nc(CN2CCCC3(CCc4c3nc(C(C)(C)C)[nH]c4=O)C2)c1Cl
InChIInChI=1S/C20H28ClN5O/c1-12-15(21)14(25-24-12)10-26-9-5-7-20(11-26)8-6-13-16(20)22-18(19(2,3)4)23-17(13)27/h5-11H2,1-4H3,(H,24,25)(H,22,23,27)
InChIKeyXNLQEFOMWBFZLG-UHFFFAOYSA-N
XLogP3.23
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one with MolForge

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Related Compounds

2-tert-butyl-1'-cyclopentylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154817021
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
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'-[2-(cyclopropylamino)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154565744
2-tert-butyl-1'-(cyclobutanecarbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154821548
2-tert-butyl-1'-(2-cyclohexylacetyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154816551
(5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126423351
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
1'-[(5-methyl-1H-imidazol-2-yl)methyl]-2-morpholin-4-ylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154822439
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'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154565807

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 154816160) is 2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is Cc1[nH]nc(CN2CCCC3(CCc4c3nc(C(C)(C)C)[nH]c4=O)C2)c1Cl.
What is the InChIKey of 2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is XNLQEFOMWBFZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O/c1-12-15(21)14(25-24-12)10-26-9-5-7-20(11-26)8-6-13-16(20)22-18(19(2,3)4)23-17(13)27/h5-11H2,1-4H3,(H,24,25)(H,22,23,27).
What are the key properties of 2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 389.93 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154816160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).