tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate

C20H30ClN7O2 — CID 126600730

IUPACtert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCCn1nc(Nc2nc(Cl)ncc2N2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1C
InChIInChI=1S/C20H30ClN7O2/c1-7-28-13(2)10-16(25-28)23-17-15(11-22-18(21)24-17)26-8-9-27(14(3)12-26)19(29)30-20(4,5)6/h10-11,14H,7-9,12H2,1-6H3,(H,22,23,24,25)
InChIKeyIBHNZYGOIQANKV-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 126600730) has the molecular formula C20H30ClN7O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
PubChem CID126600730
Molecular FormulaC20H30ClN7O2
Molecular Weight435.96 g/mol
Exact Mass435.21
IUPAC Nametert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCCn1nc(Nc2nc(Cl)ncc2N2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1C
InChIInChI=1S/C20H30ClN7O2/c1-7-28-13(2)10-16(25-28)23-17-15(11-22-18(21)24-17)26-8-9-27(14(3)12-26)19(29)30-20(4,5)6/h10-11,14H,7-9,12H2,1-6H3,(H,22,23,24,25)
InChIKeyIBHNZYGOIQANKV-UHFFFAOYSA-N
XLogP3.84
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.84
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-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (CID 126600730) is tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is CCn1nc(Nc2nc(Cl)ncc2N2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1C.
What is the InChIKey of tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is IBHNZYGOIQANKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN7O2/c1-7-28-13(2)10-16(25-28)23-17-15(11-22-18(21)24-17)26-8-9-27(14(3)12-26)19(29)30-20(4,5)6/h10-11,14H,7-9,12H2,1-6H3,(H,22,23,24,25).
What are the key properties of tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 435.96 g/mol, XLogP of 3.84, 4 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-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 126600730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).