7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C37H44F3N9O3 — CID 138487966

IUPAC7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)C(C)c3c(N4CCC(c5cc(-c6cc(C(F)(F)F)nn6C)cnc5NCCN5CCCC5)CC4)ncnc32)c(OC)c1
InChIInChI=1S/C37H44F3N9O3/c1-23-32-34(43-22-44-35(32)49(36(23)50)21-25-7-8-27(51-3)18-30(25)52-4)48-14-9-24(10-15-48)28-17-26(29-19-31(37(38,39)40)45-46(29)2)20-42-33(28)41-11-16-47-12-5-6-13-47/h7-8,17-20,22-24H,5-6,9-16,21H2,1-4H3,(H,41,42)
InChIKeyRMMGPUHAVVZAPX-UHFFFAOYSA-N
MW719.81 g/mol
LogP5.85
Rot. Bonds11

About 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487966) has the molecular formula C37H44F3N9O3 and a molecular weight of 719.81 g/mol. Its IUPAC name is 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID138487966
Molecular FormulaC37H44F3N9O3
Molecular Weight719.81 g/mol
Exact Mass719.35
IUPAC Name7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)C(C)c3c(N4CCC(c5cc(-c6cc(C(F)(F)F)nn6C)cnc5NCCN5CCCC5)CC4)ncnc32)c(OC)c1
InChIInChI=1S/C37H44F3N9O3/c1-23-32-34(43-22-44-35(32)49(36(23)50)21-25-7-8-27(51-3)18-30(25)52-4)48-14-9-24(10-15-48)28-17-26(29-19-31(37(38,39)40)45-46(29)2)20-42-33(28)41-11-16-47-12-5-6-13-47/h7-8,17-20,22-24H,5-6,9-16,21H2,1-4H3,(H,41,42)
InChIKeyRMMGPUHAVVZAPX-UHFFFAOYSA-N
XLogP5.85
TPSA113.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.81
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487966) is 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(CN2C(=O)C(C)c3c(N4CCC(c5cc(-c6cc(C(F)(F)F)nn6C)cnc5NCCN5CCCC5)CC4)ncnc32)c(OC)c1.
What is the InChIKey of 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is RMMGPUHAVVZAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N9O3/c1-23-32-34(43-22-44-35(32)49(36(23)50)21-25-7-8-27(51-3)18-30(25)52-4)48-14-9-24(10-15-48)28-17-26(29-19-31(37(38,39)40)45-46(29)2)20-42-33(28)41-11-16-47-12-5-6-13-47/h7-8,17-20,22-24H,5-6,9-16,21H2,1-4H3,(H,41,42).
What are the key properties of 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 719.81 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethoxyphenyl)methyl]-5-methyl-4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).