ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C33H47N7O4 — CID 126743647

IUPACethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc2)c2c(C(C)C)nn(C3CCCCC3)c2n1
InChIInChI=1S/C33H47N7O4/c1-8-43-30(41)26-18-25(27-28(21(2)3)37-40(29(27)36-26)24-12-10-9-11-13-24)22-19-34-31(35-20-22)38(7)23-14-16-39(17-15-23)32(42)44-33(4,5)6/h18-21,23-24H,8-17H2,1-7H3
InChIKeySXBZAZCCPQIUBS-UHFFFAOYSA-N
MW605.78 g/mol
LogP6.53
Rot. Bonds7

About ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126743647) has the molecular formula C33H47N7O4 and a molecular weight of 605.78 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126743647
Molecular FormulaC33H47N7O4
Molecular Weight605.78 g/mol
Exact Mass605.37
IUPAC Nameethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc2)c2c(C(C)C)nn(C3CCCCC3)c2n1
InChIInChI=1S/C33H47N7O4/c1-8-43-30(41)26-18-25(27-28(21(2)3)37-40(29(27)36-26)24-12-10-9-11-13-24)22-19-34-31(35-20-22)38(7)23-14-16-39(17-15-23)32(42)44-33(4,5)6/h18-21,23-24H,8-17H2,1-7H3
InChIKeySXBZAZCCPQIUBS-UHFFFAOYSA-N
XLogP6.53
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126743647) is ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2cnc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc2)c2c(C(C)C)nn(C3CCCCC3)c2n1.
What is the InChIKey of ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is SXBZAZCCPQIUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O4/c1-8-43-30(41)26-18-25(27-28(21(2)3)37-40(29(27)36-26)24-12-10-9-11-13-24)22-19-34-31(35-20-22)38(7)23-14-16-39(17-15-23)32(42)44-33(4,5)6/h18-21,23-24H,8-17H2,1-7H3.
What are the key properties of ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 605.78 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126743647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).