tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C40H53ClN14O4 — CID 158955521

IUPACtert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N)c(Cl)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C20H26ClN7O2.C20H27N7O2/c1-20(2,3)30-19(29)27-7-5-6-12(11-27)16-15(21)17(22)28-18(25-16)14(9-24-28)13-8-23-26(4)10-13;1-20(2,3)29-19(28)26-7-5-6-13(12-26)16-8-17(21)27-18(24-16)15(10-23-27)14-9-22-25(4)11-14/h8-10,12H,5-7,11,22H2,1-4H3;8-11,13H,5-7,12,21H2,1-4H3
InChIKeyJLYLBCCGIJBNLP-UHFFFAOYSA-N
MW829.41 g/mol
LogP6.31
Rot. Bonds4

About tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 158955521) has the molecular formula C40H53ClN14O4 and a molecular weight of 829.41 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID158955521
Molecular FormulaC40H53ClN14O4
Molecular Weight829.41 g/mol
Exact Mass828.41
IUPAC Nametert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N)c(Cl)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C20H26ClN7O2.C20H27N7O2/c1-20(2,3)30-19(29)27-7-5-6-12(11-27)16-15(21)17(22)28-18(25-16)14(9-24-28)13-8-23-26(4)10-13;1-20(2,3)29-19(28)26-7-5-6-13(12-26)16-8-17(21)27-18(24-16)15(10-23-27)14-9-22-25(4)11-14/h8-10,12H,5-7,11,22H2,1-4H3;8-11,13H,5-7,12,21H2,1-4H3
InChIKeyJLYLBCCGIJBNLP-UHFFFAOYSA-N
XLogP6.31
TPSA207.14 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.41
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57891446
Tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluoropiperidine-1-carboxylate
CID 57891253
Tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157898557
Tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 159007947
Tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,2-thiazol-5-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 16679391
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-(pyridin-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758497
Tert-butyl 3-[7-[(2-ethylpyrazol-3-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758507
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758516
Tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758549
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-(pyridin-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758556
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758557
Tert-butyl 3-[7-[(5-bromopyrimidin-2-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 158955521) is tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.
What is the InChIKey of tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is JLYLBCCGIJBNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O2.C20H27N7O2/c1-20(2,3)30-19(29)27-7-5-6-12(11-27)16-15(21)17(22)28-18(25-16)14(9-24-28)13-8-23-26(4)10-13;1-20(2,3)29-19(28)26-7-5-6-13(12-26)16-8-17(21)27-18(24-16)15(10-23-27)14-9-22-25(4)11-14/h8-10,12H,5-7,11,22H2,1-4H3;8-11,13H,5-7,12,21H2,1-4H3.
What are the key properties of tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 829.41 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158955521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).