tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C17H23F2N7O2 — CID 146598972

IUPACtert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(-n3cc(N)c(C(F)F)n3)cn2)CC1
InChIInChI=1S/C17H23F2N7O2/c1-17(2,3)28-16(27)25-6-4-24(5-7-25)15-21-8-11(9-22-15)26-10-12(20)13(23-26)14(18)19/h8-10,14H,4-7,20H2,1-3H3
InChIKeyZJYKNMAWMCAYDI-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 146598972) has the molecular formula C17H23F2N7O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID146598972
Molecular FormulaC17H23F2N7O2
Molecular Weight395.41 g/mol
Exact Mass395.19
IUPAC Nametert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(-n3cc(N)c(C(F)F)n3)cn2)CC1
InChIInChI=1S/C17H23F2N7O2/c1-17(2,3)28-16(27)25-6-4-24(5-7-25)15-21-8-11(9-22-15)26-10-12(20)13(23-26)14(18)19/h8-10,14H,4-7,20H2,1-3H3
InChIKeyZJYKNMAWMCAYDI-UHFFFAOYSA-N
XLogP2.24
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(r)-t-Butyl 4-(2-chloro-4-((1,5-dimethyl-1h-pyrazol-3-yl)amino)pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485104
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]carbamate
CID 57552032
1-[4-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 69081944
1-[4-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 69082592
1-[4-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 69093447
1-[4-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 69093720
2-Methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one
CID 69093747
tert-Butyl 4-(4-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 86712281
tert-butyl 3-(5-fluoropyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122419965
tert-butyl 3-(5-fluoro-4-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122419970
tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420007
tert-butyl (6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 146598972) is tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(-n3cc(N)c(C(F)F)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is ZJYKNMAWMCAYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N7O2/c1-17(2,3)28-16(27)25-6-4-24(5-7-25)15-21-8-11(9-22-15)26-10-12(20)13(23-26)14(18)19/h8-10,14H,4-7,20H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146598972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).