1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one

C22H31N5O2 — CID 155915741

IUPAC1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one
SMILESCCC(=O)N1CCCC2(CCc3c(NCc4ccon4)nc(C(C)(C)C)nc32)C1
InChIInChI=1S/C22H31N5O2/c1-5-17(28)27-11-6-9-22(14-27)10-7-16-18(22)24-20(21(2,3)4)25-19(16)23-13-15-8-12-29-26-15/h8,12H,5-7,9-11,13-14H2,1-4H3,(H,23,24,25)
InChIKeyLQZKLCZPYYZAFW-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.59
Rot. Bonds4

About 1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one

1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one (PubChem CID 155915741) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one
PubChem CID155915741
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one
SMILESCCC(=O)N1CCCC2(CCc3c(NCc4ccon4)nc(C(C)(C)C)nc32)C1
InChIInChI=1S/C22H31N5O2/c1-5-17(28)27-11-6-9-22(14-27)10-7-16-18(22)24-20(21(2,3)4)25-19(16)23-13-15-8-12-29-26-15/h8,12H,5-7,9-11,13-14H2,1-4H3,(H,23,24,25)
InChIKeyLQZKLCZPYYZAFW-UHFFFAOYSA-N
XLogP3.59
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-tert-butyl-4-[2-(triazol-1-yl)ethylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
CID 157016932
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
2-tert-butyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154565807
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'-(2-cyclohexylacetyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154816551
1-[4-[(1-methylpyrazol-4-yl)methylamino]-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
CID 156584249
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'-(pyridine-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154817716
N-(1,2-oxazol-3-ylmethyl)azetidine-1-carboxamide
CID 131176570
[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
1-[4-[(3-methyloxetan-3-yl)methylamino]-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
CID 155912828

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one?
The IUPAC name of 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) is 1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one.
What is the SMILES notation for 1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one?
The canonical SMILES for 1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one is CCC(=O)N1CCCC2(CCc3c(NCc4ccon4)nc(C(C)(C)C)nc32)C1.
What is the InChIKey of 1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one?
The InChIKey is LQZKLCZPYYZAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-17(28)27-11-6-9-22(14-27)10-7-16-18(22)24-20(21(2,3)4)25-19(16)23-13-15-8-12-29-26-15/h8,12H,5-7,9-11,13-14H2,1-4H3,(H,23,24,25).
What are the key properties of 1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one?
1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one has a molecular weight of 397.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-(1,2-oxazol-3-ylmethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one is sourced from PubChem (CID 155915741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).