1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone

C21H31N5O3 — CID 163317064

IUPAC1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC(C(=O)N2CCCC3(CCc4cnc(N)nc43)C2)CC1
InChIInChI=1S/C21H31N5O3/c1-2-29-13-17(27)25-10-5-15(6-11-25)19(28)26-9-3-7-21(14-26)8-4-16-12-23-20(22)24-18(16)21/h12,15H,2-11,13-14H2,1H3,(H2,22,23,24)
InChIKeyXSBULAUQLWSSFH-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.14
Rot. Bonds4

About 1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone

1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone (PubChem CID 163317064) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone
PubChem CID163317064
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC(C(=O)N2CCCC3(CCc4cnc(N)nc43)C2)CC1
InChIInChI=1S/C21H31N5O3/c1-2-29-13-17(27)25-10-5-15(6-11-25)19(28)26-9-3-7-21(14-26)8-4-16-12-23-20(22)24-18(16)21/h12,15H,2-11,13-14H2,1H3,(H2,22,23,24)
InChIKeyXSBULAUQLWSSFH-UHFFFAOYSA-N
XLogP1.14
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-2-cyclopentylethanone
CID 135102067
cyclopent-3-en-1-yl-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163313837
[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone
CID 135090093
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-methylthiophen-2-yl)methanone
CID 135087912
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,2-oxazol-5-yl)methanone
CID 163310590
1-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-2-(3-chlorophenyl)ethanone
CID 135103905
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone
CID 163315511
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1H-imidazol-5-yl)methanone
CID 163315199
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-quinoxalin-2-ylmethanone
CID 163310783
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone
CID 135087346
2-ethoxy-1-[4-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decane-7-carbonyl]piperidin-1-yl]ethanone
CID 135108988
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1H-indazol-3-yl)methanone
CID 135105462

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone (CID 163317064) is 1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCC(C(=O)N2CCCC3(CCc4cnc(N)nc43)C2)CC1.
What is the InChIKey of 1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone?
The InChIKey is XSBULAUQLWSSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-2-29-13-17(27)25-10-5-15(6-11-25)19(28)26-9-3-7-21(14-26)8-4-16-12-23-20(22)24-18(16)21/h12,15H,2-11,13-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone?
1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone has a molecular weight of 401.51 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)piperidin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 163317064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).