2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid

C25H38N6O4 — CID 171321750

IUPAC2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid
SMILESCC(C)(C)c1nc(NC2CCC2)c2c(n1)C1(CCCN(Cc3ncc[nH]3)C1)CC2.O=CO.O=CO
InChIInChI=1S/C23H34N6.2CH2O2/c1-22(2,3)21-27-19-17(20(28-21)26-16-6-4-7-16)8-10-23(19)9-5-13-29(15-23)14-18-24-11-12-25-18;2*2-1-3/h11-12,16H,4-10,13-15H2,1-3H3,(H,24,25)(H,26,27,28);2*1H,(H,2,3)
InChIKeyDQSYVTPTFBVJJW-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.34
Rot. Bonds4

About 2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid

2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid (PubChem CID 171321750) has the molecular formula C25H38N6O4 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid.

Molecular Properties

Compound Name2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid
PubChem CID171321750
Molecular FormulaC25H38N6O4
Molecular Weight486.62 g/mol
Exact Mass486.30
IUPAC Name2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid
SMILESCC(C)(C)c1nc(NC2CCC2)c2c(n1)C1(CCCN(Cc3ncc[nH]3)C1)CC2.O=CO.O=CO
InChIInChI=1S/C23H34N6.2CH2O2/c1-22(2,3)21-27-19-17(20(28-21)26-16-6-4-7-16)8-10-23(19)9-5-13-29(15-23)14-18-24-11-12-25-18;2*2-1-3/h11-12,16H,4-10,13-15H2,1-3H3,(H,24,25)(H,26,27,28);2*1H,(H,2,3)
InChIKeyDQSYVTPTFBVJJW-UHFFFAOYSA-N
XLogP3.34
TPSA144.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
CID 155916016
4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 56894378
[(3R)-3-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanol
CID 97134124
1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 70717173
(5S)-7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26407443
(5R)-7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26407445
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
1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one
CID 155915741
4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane
CID 131906720
1-[4-(cyclopropylamino)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]-2-methoxyethanone;formic acid
CID 154922308
4-[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]amino]-2-phenyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389451
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid?
The IUPAC name of 2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid (CID 171321750) is 2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid.
What is the SMILES notation for 2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid?
The canonical SMILES for 2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid is CC(C)(C)c1nc(NC2CCC2)c2c(n1)C1(CCCN(Cc3ncc[nH]3)C1)CC2.O=CO.O=CO.
What is the InChIKey of 2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid?
The InChIKey is DQSYVTPTFBVJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6.2CH2O2/c1-22(2,3)21-27-19-17(20(28-21)26-16-6-4-7-16)8-10-23(19)9-5-13-29(15-23)14-18-24-11-12-25-18;2*2-1-3/h11-12,16H,4-10,13-15H2,1-3H3,(H,24,25)(H,26,27,28);2*1H,(H,2,3).
What are the key properties of 2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid?
2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid has a molecular weight of 486.62 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid is sourced from PubChem (CID 171321750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).