tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C21H30N8O3 — CID 155668460

IUPACtert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cn2)C1
InChIInChI=1S/C21H30N8O3/c1-21(2,3)32-20(31)28-8-4-5-15(12-28)29-11-14(9-24-29)26-19-23-10-16(17(22)30)18(27-19)25-13-6-7-13/h9-11,13,15H,4-8,12H2,1-3H3,(H2,22,30)(H2,23,25,26,27)/t15-/m1/s1
InChIKeyJBTJQCDGPCBURP-OAHLLOKOSA-N
MW442.52 g/mol
LogP2.66
Rot. Bonds6

About tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155668460) has the molecular formula C21H30N8O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155668460
Molecular FormulaC21H30N8O3
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Nametert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cn2)C1
InChIInChI=1S/C21H30N8O3/c1-21(2,3)32-20(31)28-8-4-5-15(12-28)29-11-14(9-24-29)26-19-23-10-16(17(22)30)18(27-19)25-13-6-7-13/h9-11,13,15H,4-8,12H2,1-3H3,(H2,22,30)(H2,23,25,26,27)/t15-/m1/s1
InChIKeyJBTJQCDGPCBURP-OAHLLOKOSA-N
XLogP2.66
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 155668460) is tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is JBTJQCDGPCBURP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30N8O3/c1-21(2,3)32-20(31)28-8-4-5-15(12-28)29-11-14(9-24-29)26-19-23-10-16(17(22)30)18(27-19)25-13-6-7-13/h9-11,13,15H,4-8,12H2,1-3H3,(H2,22,30)(H2,23,25,26,27)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155668460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).