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

C38H53N9O6S — CID 16679391

IUPACtert-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
SMILESCn1cc(-c2cnn3c(N(C(=O)OC(C)(C)C)c4cc(C5CCN(C(=O)OC(C)(C)C)CC5)ns4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C38H53N9O6S/c1-36(2,3)51-33(48)44-16-13-24(14-17-44)29-19-31(54-42-29)46(35(50)53-38(7,8)9)30-18-28(25-12-11-15-45(23-25)34(49)52-37(4,5)6)41-32-27(21-40-47(30)32)26-20-39-43(10)22-26/h18-22,24-25H,11-17,23H2,1-10H3
InChIKeyUOEMBEACAIBAMY-UHFFFAOYSA-N
MW763.97 g/mol
LogP7.89
Rot. Bonds5

About 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

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 (PubChem CID 16679391) has the molecular formula C38H53N9O6S and a molecular weight of 763.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID16679391
Molecular FormulaC38H53N9O6S
Molecular Weight763.97 g/mol
Exact Mass763.38
IUPAC Nametert-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
SMILESCn1cc(-c2cnn3c(N(C(=O)OC(C)(C)C)c4cc(C5CCN(C(=O)OC(C)(C)C)CC5)ns4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C38H53N9O6S/c1-36(2,3)51-33(48)44-16-13-24(14-17-44)29-19-31(54-42-29)46(35(50)53-38(7,8)9)30-18-28(25-12-11-15-45(23-25)34(49)52-37(4,5)6)41-32-27(21-40-47(30)32)26-20-39-43(10)22-26/h18-22,24-25H,11-17,23H2,1-10H3
InChIKeyUOEMBEACAIBAMY-UHFFFAOYSA-N
XLogP7.89
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.97
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2cnn3c(N(C(=O)OC(C)(C)C)c4cc(C5CCN(C(=O)OC(C)(C)C)CC5)ns4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.
What is the InChIKey of 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?
The InChIKey is UOEMBEACAIBAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N9O6S/c1-36(2,3)51-33(48)44-16-13-24(14-17-44)29-19-31(54-42-29)46(35(50)53-38(7,8)9)30-18-28(25-12-11-15-45(23-25)34(49)52-37(4,5)6)41-32-27(21-40-47(30)32)26-20-39-43(10)22-26/h18-22,24-25H,11-17,23H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 763.97 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16679391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).