tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate

C21H31N7O2 — CID 118390113

IUPACtert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate
SMILESCn1cc(Nc2nccc(NC3CN(C(=O)OC(C)(C)C)CC34CCCC4)n2)cn1
InChIInChI=1S/C21H31N7O2/c1-20(2,3)30-19(29)28-13-16(21(14-28)8-5-6-9-21)25-17-7-10-22-18(26-17)24-15-11-23-27(4)12-15/h7,10-12,16H,5-6,8-9,13-14H2,1-4H3,(H2,22,24,25,26)
InChIKeyLXBNDUQNGCNADM-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate

tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate (PubChem CID 118390113) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate
PubChem CID118390113
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Nametert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate
SMILESCn1cc(Nc2nccc(NC3CN(C(=O)OC(C)(C)C)CC34CCCC4)n2)cn1
InChIInChI=1S/C21H31N7O2/c1-20(2,3)30-19(29)28-13-16(21(14-28)8-5-6-9-21)25-17-7-10-22-18(26-17)24-15-11-23-27(4)12-15/h7,10-12,16H,5-6,8-9,13-14H2,1-4H3,(H2,22,24,25,26)
InChIKeyLXBNDUQNGCNADM-UHFFFAOYSA-N
XLogP3.55
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate with MolForge

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Related Compounds

1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 118411017
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 118390043
N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
CID 141378227
tert-butyl 3-[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 67464003
tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate
CID 118390068
tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171619458
ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155455080
tert-butyl 4-[4-[[4-[(2-aminocyclopentyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 139945615
(1-fluorocyclopropyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878271
tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate
CID 137445100
tert-butyl 3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate
CID 118456699
3,5-difluoro-N,N-dimethyl-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 72706529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate (CID 118390113) is tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate is Cn1cc(Nc2nccc(NC3CN(C(=O)OC(C)(C)C)CC34CCCC4)n2)cn1.
What is the InChIKey of tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate?
The InChIKey is LXBNDUQNGCNADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-20(2,3)30-19(29)28-13-16(21(14-28)8-5-6-9-21)25-17-7-10-22-18(26-17)24-15-11-23-27(4)12-15/h7,10-12,16H,5-6,8-9,13-14H2,1-4H3,(H2,22,24,25,26).
What are the key properties of tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate?
tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate has a molecular weight of 413.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 118390113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).