tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate

C24H31N7O4 — CID 172551782

IUPACtert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate
SMILESCCOc1nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)ncc1C(=O)Nc1ccc2nn(C)cc2c1
InChIInChI=1S/C24H31N7O4/c1-7-34-21-18(20(32)26-16-8-9-19-15(10-16)12-29(5)28-19)11-25-22(27-21)31-13-17(14-31)30(6)23(33)35-24(2,3)4/h8-12,17H,7,13-14H2,1-6H3,(H,26,32)
InChIKeySVSRPBCZKNBPQS-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.07
Rot. Bonds6

About tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate (PubChem CID 172551782) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate
PubChem CID172551782
Molecular FormulaC24H31N7O4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Nametert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate
SMILESCCOc1nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)ncc1C(=O)Nc1ccc2nn(C)cc2c1
InChIInChI=1S/C24H31N7O4/c1-7-34-21-18(20(32)26-16-8-9-19-15(10-16)12-29(5)28-19)11-25-22(27-21)31-13-17(14-31)30(6)23(33)35-24(2,3)4/h8-12,17H,7,13-14H2,1-6H3,(H,26,32)
InChIKeySVSRPBCZKNBPQS-UHFFFAOYSA-N
XLogP3.07
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate (CID 172551782) is tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate is CCOc1nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)ncc1C(=O)Nc1ccc2nn(C)cc2c1.
What is the InChIKey of tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate?
The InChIKey is SVSRPBCZKNBPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4/c1-7-34-21-18(20(32)26-16-8-9-19-15(10-16)12-29(5)28-19)11-25-22(27-21)31-13-17(14-31)30(6)23(33)35-24(2,3)4/h8-12,17H,7,13-14H2,1-6H3,(H,26,32).
What are the key properties of tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate has a molecular weight of 481.56 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 172551782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).