1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone

C21H31N7O — CID 157016932

IUPAC1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCCC2(CCc3c(NCCn4ccnn4)nc(C(C)(C)C)nc32)C1
InChIInChI=1S/C21H31N7O/c1-15(29)27-11-5-7-21(14-27)8-6-16-17(21)24-19(20(2,3)4)25-18(16)22-9-12-28-13-10-23-26-28/h10,13H,5-9,11-12,14H2,1-4H3,(H,22,24,25)
InChIKeyQYVVHGHXXAKWLV-UHFFFAOYSA-N
MW397.53 g/mol
LogP2.30
Rot. Bonds4

About 1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone

1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone (PubChem CID 157016932) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
PubChem CID157016932
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCCC2(CCc3c(NCCn4ccnn4)nc(C(C)(C)C)nc32)C1
InChIInChI=1S/C21H31N7O/c1-15(29)27-11-5-7-21(14-27)8-6-16-17(21)24-19(20(2,3)4)25-18(16)22-9-12-28-13-10-23-26-28/h10,13H,5-9,11-12,14H2,1-4H3,(H,22,24,25)
InChIKeyQYVVHGHXXAKWLV-UHFFFAOYSA-N
XLogP2.30
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
1-[4-[(1-methylpyrazol-4-yl)methylamino]-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
CID 156584249
1-[4-[(3-methyloxetan-3-yl)methylamino]-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
CID 155912828
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
2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154565807
[4-[2-(2-amino-1,3-thiazol-4-yl)ethylamino]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-cyclopropylmethanone
CID 155918154
N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 113375092
2-[(1'-acetyl-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl)-methylamino]acetamide
CID 155912435
N-butyl-2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carboxamide
CID 154822634
1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine
CID 155909741
2-tert-butyl-1'-(pyridine-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154817716

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone (CID 157016932) is 1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone is CC(=O)N1CCCC2(CCc3c(NCCn4ccnn4)nc(C(C)(C)C)nc32)C1.
What is the InChIKey of 1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?
The InChIKey is QYVVHGHXXAKWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-15(29)27-11-5-7-21(14-27)8-6-16-17(21)24-19(20(2,3)4)25-18(16)22-9-12-28-13-10-23-26-28/h10,13H,5-9,11-12,14H2,1-4H3,(H,22,24,25).
What are the key properties of 1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?
1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone has a molecular weight of 397.53 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 157016932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).