tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate

C25H29ClN6O2 — CID 167233063

IUPACtert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3nc(-c4ccncc4)nc4c(Cl)nccc34)CC2)C1
InChIInChI=1S/C25H29ClN6O2/c1-24(2,3)34-23(33)32-15-9-25(16-32)7-13-31(14-8-25)22-18-6-12-28-20(26)19(18)29-21(30-22)17-4-10-27-11-5-17/h4-6,10-12H,7-9,13-16H2,1-3H3
InChIKeyJTRCGHGQFPPMST-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.97
Rot. Bonds2

About tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 167233063) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID167233063
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC Nametert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3nc(-c4ccncc4)nc4c(Cl)nccc34)CC2)C1
InChIInChI=1S/C25H29ClN6O2/c1-24(2,3)34-23(33)32-15-9-25(16-32)7-13-31(14-8-25)22-18-6-12-28-20(26)19(18)29-21(30-22)17-4-10-27-11-5-17/h4-6,10-12H,7-9,13-16H2,1-3H3
InChIKeyJTRCGHGQFPPMST-UHFFFAOYSA-N
XLogP4.97
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 167233385
tert-butyl 8-(5-ethyl-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 167233315
tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate
CID 3380700
tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 134145695
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine-8-carbonitrile
CID 167233268
CID 160639767
CID 160639767
tert-butyl 8-(6-fluoro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157041209
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
tert-butyl 7-(2-methoxy-4-pyridinyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 135301753
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 167233063) is tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(c3nc(-c4ccncc4)nc4c(Cl)nccc34)CC2)C1.
What is the InChIKey of tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is JTRCGHGQFPPMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-24(2,3)34-23(33)32-15-9-25(16-32)7-13-31(14-8-25)22-18-6-12-28-20(26)19(18)29-21(30-22)17-4-10-27-11-5-17/h4-6,10-12H,7-9,13-16H2,1-3H3.
What are the key properties of tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 481.00 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 167233063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).