3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide

C27H28F2N6O — CID 58057671

IUPAC3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(Cc3ccccn3)CC2)c(F)c1
InChIInChI=1S/C27H28F2N6O/c1-33(2)27(36)19-7-6-18(22(28)13-19)14-24-25-23(29)16-35(26(25)32-17-31-24)21-8-11-34(12-9-21)15-20-5-3-4-10-30-20/h3-7,10,13,16-17,21H,8-9,11-12,14-15H2,1-2H3
InChIKeyRDMLECOKYCVXML-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.23
Rot. Bonds6

About 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide

3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 58057671) has the molecular formula C27H28F2N6O and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
PubChem CID58057671
Molecular FormulaC27H28F2N6O
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(Cc3ccccn3)CC2)c(F)c1
InChIInChI=1S/C27H28F2N6O/c1-33(2)27(36)19-7-6-18(22(28)13-19)14-24-25-23(29)16-35(26(25)32-17-31-24)21-8-11-34(12-9-21)15-20-5-3-4-10-30-20/h3-7,10,13,16-17,21H,8-9,11-12,14-15H2,1-2H3
InChIKeyRDMLECOKYCVXML-UHFFFAOYSA-N
XLogP4.23
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide (CID 58057671) is 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(Cc3ccccn3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is RDMLECOKYCVXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O/c1-33(2)27(36)19-7-6-18(22(28)13-19)14-24-25-23(29)16-35(26(25)32-17-31-24)21-8-11-34(12-9-21)15-20-5-3-4-10-30-20/h3-7,10,13,16-17,21H,8-9,11-12,14-15H2,1-2H3.
What are the key properties of 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?
3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 490.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58057671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).