6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

C25H22Cl2F3N5 — CID 67418797

IUPAC6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1ccc(CNc2ncc3c(F)c(-c4c(Cl)cccc4Cl)n(CC4CCCNC4)c3n2)cc1F
InChIInChI=1S/C25H22Cl2F3N5/c26-17-4-1-5-18(27)21(17)23-22(30)16-12-33-25(32-11-14-6-7-19(28)20(29)9-14)34-24(16)35(23)13-15-3-2-8-31-10-15/h1,4-7,9,12,15,31H,2-3,8,10-11,13H2,(H,32,33,34)
InChIKeyPDNBVHXQNNWIIW-UHFFFAOYSA-N
MW520.39 g/mol
LogP6.43
Rot. Bonds6

About 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 67418797) has the molecular formula C25H22Cl2F3N5 and a molecular weight of 520.39 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID67418797
Molecular FormulaC25H22Cl2F3N5
Molecular Weight520.39 g/mol
Exact Mass519.12
IUPAC Name6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1ccc(CNc2ncc3c(F)c(-c4c(Cl)cccc4Cl)n(CC4CCCNC4)c3n2)cc1F
InChIInChI=1S/C25H22Cl2F3N5/c26-17-4-1-5-18(27)21(17)23-22(30)16-12-33-25(32-11-14-6-7-19(28)20(29)9-14)34-24(16)35(23)13-15-3-2-8-31-10-15/h1,4-7,9,12,15,31H,2-3,8,10-11,13H2,(H,32,33,34)
InChIKeyPDNBVHXQNNWIIW-UHFFFAOYSA-N
XLogP6.43
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 67418797) is 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is Fc1ccc(CNc2ncc3c(F)c(-c4c(Cl)cccc4Cl)n(CC4CCCNC4)c3n2)cc1F.
What is the InChIKey of 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is PDNBVHXQNNWIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5/c26-17-4-1-5-18(27)21(17)23-22(30)16-12-33-25(32-11-14-6-7-19(28)20(29)9-14)34-24(16)35(23)13-15-3-2-8-31-10-15/h1,4-7,9,12,15,31H,2-3,8,10-11,13H2,(H,32,33,34).
What are the key properties of 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 520.39 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-5-fluoro-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 67418797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).