ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate

C29H27N5O3 — CID 159800038

IUPACethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1
InChIInChI=1S/C29H27N5O3/c1-3-37-29(36)25-14-18(2)32-34(25)22-12-8-19(9-13-22)17-33-26(35)15-21-16-30-27(31-28(21)33)24-7-5-4-6-23(24)20-10-11-20/h4-9,12-14,16,20H,3,10-11,15,17H2,1-2H3
InChIKeyGXXKHTLCLAPHLG-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.78
Rot. Bonds7

About ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate

ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate (PubChem CID 159800038) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
PubChem CID159800038
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Nameethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1
InChIInChI=1S/C29H27N5O3/c1-3-37-29(36)25-14-18(2)32-34(25)22-12-8-19(9-13-22)17-33-26(35)15-21-16-30-27(31-28(21)33)24-7-5-4-6-23(24)20-10-11-20/h4-9,12-14,16,20H,3,10-11,15,17H2,1-2H3
InChIKeyGXXKHTLCLAPHLG-UHFFFAOYSA-N
XLogP4.78
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate (CID 159800038) is ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.
What is the InChIKey of ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is GXXKHTLCLAPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-3-37-29(36)25-14-18(2)32-34(25)22-12-8-19(9-13-22)17-33-26(35)15-21-16-30-27(31-28(21)33)24-7-5-4-6-23(24)20-10-11-20/h4-9,12-14,16,20H,3,10-11,15,17H2,1-2H3.
What are the key properties of ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 159800038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).