tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate

C24H36ClN7O2 — CID 118390068

IUPACtert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H36ClN7O2/c1-23(2,3)34-22(33)32-12-10-24(11-13-32)8-6-18(7-9-24)31(5)20-19(25)15-26-21(29-20)28-17-14-27-30(4)16-17/h14-16,18H,6-13H2,1-5H3,(H,26,28,29)
InChIKeyAFUDTCXMCRAELI-UHFFFAOYSA-N
MW490.05 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 118390068) has the molecular formula C24H36ClN7O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID118390068
Molecular FormulaC24H36ClN7O2
Molecular Weight490.05 g/mol
Exact Mass489.26
IUPAC Nametert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H36ClN7O2/c1-23(2,3)34-22(33)32-12-10-24(11-13-32)8-6-18(7-9-24)31(5)20-19(25)15-26-21(29-20)28-17-14-27-30(4)16-17/h14-16,18H,6-13H2,1-5H3,(H,26,28,29)
InChIKeyAFUDTCXMCRAELI-UHFFFAOYSA-N
XLogP5.00
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate (CID 118390068) is tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate is CN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is AFUDTCXMCRAELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN7O2/c1-23(2,3)34-22(33)32-12-10-24(11-13-32)8-6-18(7-9-24)31(5)20-19(25)15-26-21(29-20)28-17-14-27-30(4)16-17/h14-16,18H,6-13H2,1-5H3,(H,26,28,29).
What are the key properties of tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 490.05 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 118390068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).