tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate

C22H32ClN7O2 — CID 118390043

IUPACtert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
SMILESCn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)OC(C)(C)C)C4)n2)cn1
InChIInChI=1S/C22H32ClN7O2/c1-21(2,3)32-20(31)30-10-9-22(14-30)7-5-15(6-8-22)26-18-17(23)12-24-19(28-18)27-16-11-25-29(4)13-16/h11-13,15H,5-10,14H2,1-4H3,(H2,24,26,27,28)
InChIKeyUPIXAXHQQNINKC-UHFFFAOYSA-N
MW462.00 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 118390043) has the molecular formula C22H32ClN7O2 and a molecular weight of 462.00 g/mol. Its IUPAC name is tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID118390043
Molecular FormulaC22H32ClN7O2
Molecular Weight462.00 g/mol
Exact Mass461.23
IUPAC Nametert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
SMILESCn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)OC(C)(C)C)C4)n2)cn1
InChIInChI=1S/C22H32ClN7O2/c1-21(2,3)32-20(31)30-10-9-22(14-30)7-5-15(6-8-22)26-18-17(23)12-24-19(28-18)27-16-11-25-29(4)13-16/h11-13,15H,5-10,14H2,1-4H3,(H2,24,26,27,28)
InChIKeyUPIXAXHQQNINKC-UHFFFAOYSA-N
XLogP4.59
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate
CID 118390068
3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile
CID 118394418
tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 126665290
tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 126665344
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 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate
CID 118390113
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
CID 118411006
4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118390103
tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 155668460
5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-cyclopropyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 126665351
9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 118394401

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate (CID 118390043) is tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate is Cn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)OC(C)(C)C)C4)n2)cn1.
What is the InChIKey of tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is UPIXAXHQQNINKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN7O2/c1-21(2,3)32-20(31)30-10-9-22(14-30)7-5-15(6-8-22)26-18-17(23)12-24-19(28-18)27-16-11-25-29(4)13-16/h11-13,15H,5-10,14H2,1-4H3,(H2,24,26,27,28).
What are the key properties of tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 462.00 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 118390043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).