tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate

C18H26ClN7O2 — CID 138465716

IUPACtert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCc1cc(Nc2nc(Cl)ncc2N2CCN(C(=O)OC(C)(C)C)CC2)nn1C
InChIInChI=1S/C18H26ClN7O2/c1-12-10-14(23-24(12)5)21-15-13(11-20-16(19)22-15)25-6-8-26(9-7-25)17(27)28-18(2,3)4/h10-11H,6-9H2,1-5H3,(H,20,21,22,23)
InChIKeyBVGVPNVLMGSGFW-UHFFFAOYSA-N
MW407.91 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 138465716) has the molecular formula C18H26ClN7O2 and a molecular weight of 407.91 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID138465716
Molecular FormulaC18H26ClN7O2
Molecular Weight407.91 g/mol
Exact Mass407.18
IUPAC Nametert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCc1cc(Nc2nc(Cl)ncc2N2CCN(C(=O)OC(C)(C)C)CC2)nn1C
InChIInChI=1S/C18H26ClN7O2/c1-12-10-14(23-24(12)5)21-15-13(11-20-16(19)22-15)25-6-8-26(9-7-25)17(27)28-18(2,3)4/h10-11H,6-9H2,1-5H3,(H,20,21,22,23)
InChIKeyBVGVPNVLMGSGFW-UHFFFAOYSA-N
XLogP2.97
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate (CID 138465716) is tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate is Cc1cc(Nc2nc(Cl)ncc2N2CCN(C(=O)OC(C)(C)C)CC2)nn1C.
What is the InChIKey of tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is BVGVPNVLMGSGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O2/c1-12-10-14(23-24(12)5)21-15-13(11-20-16(19)22-15)25-6-8-26(9-7-25)17(27)28-18(2,3)4/h10-11H,6-9H2,1-5H3,(H,20,21,22,23).
What are the key properties of tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 407.91 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138465716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).