tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C21H30ClN7O2 — CID 155968974

IUPACtert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCn1nc(CNc2nccc(N3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)n2)cc1Cl
InChIInChI=1S/C21H30ClN7O2/c1-20(2,3)31-19(30)28-9-6-21(7-10-28)13-29(14-21)17-5-8-23-18(25-17)24-12-15-11-16(22)27(4)26-15/h5,8,11H,6-7,9-10,12-14H2,1-4H3,(H,23,24,25)
InChIKeyWGAPRLKGFUYBSX-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 155968974) has the molecular formula C21H30ClN7O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID155968974
Molecular FormulaC21H30ClN7O2
Molecular Weight447.97 g/mol
Exact Mass447.21
IUPAC Nametert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCn1nc(CNc2nccc(N3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)n2)cc1Cl
InChIInChI=1S/C21H30ClN7O2/c1-20(2,3)31-19(30)28-9-6-21(7-10-28)13-29(14-21)17-5-8-23-18(25-17)24-12-15-11-16(22)27(4)26-15/h5,8,11H,6-7,9-10,12-14H2,1-4H3,(H,23,24,25)
InChIKeyWGAPRLKGFUYBSX-UHFFFAOYSA-N
XLogP3.31
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178932
CID 89265211
CID 89265211
tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169033421
tert-butyl 7-(2-methoxy-4-pyridinyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 135301753
tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 163378425
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
3-methyl-2-[3-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]butanoic acid
CID 156885263
tert-butyl 9-(1-methyl-6-oxopyridazin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 130449700
tert-butyl 7-(4-chloro-2-methylsulfonylphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 169105284
ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897885
1-O-tert-butyl 4-O-ethyl 4-(2-chloro-4-pyridinyl)piperidine-1,4-dicarboxylate
CID 90024521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 155968974) is tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is Cn1nc(CNc2nccc(N3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)n2)cc1Cl.
What is the InChIKey of tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is WGAPRLKGFUYBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7O2/c1-20(2,3)31-19(30)28-9-6-21(7-10-28)13-29(14-21)17-5-8-23-18(25-17)24-12-15-11-16(22)27(4)26-15/h5,8,11H,6-7,9-10,12-14H2,1-4H3,(H,23,24,25).
What are the key properties of tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 447.97 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(5-chloro-1-methylpyrazol-3-yl)methylamino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 155968974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).