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

C26H26Cl2FN5O — CID 67416447

IUPAC6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(CC4CCCNC4)c3n2)cc1F
InChIInChI=1S/C26H26Cl2FN5O/c1-35-23-8-7-16(10-21(23)29)13-31-26-32-14-18-11-22(24-19(27)5-2-6-20(24)28)34(25(18)33-26)15-17-4-3-9-30-12-17/h2,5-8,10-11,14,17,30H,3-4,9,12-13,15H2,1H3,(H,31,32,33)
InChIKeyRPWGLHYYFOUQRW-UHFFFAOYSA-N
MW514.43 g/mol
LogP6.16
Rot. Bonds7

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

6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 67416447) has the molecular formula C26H26Cl2FN5O and a molecular weight of 514.43 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID67416447
Molecular FormulaC26H26Cl2FN5O
Molecular Weight514.43 g/mol
Exact Mass513.15
IUPAC Name6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(CC4CCCNC4)c3n2)cc1F
InChIInChI=1S/C26H26Cl2FN5O/c1-35-23-8-7-16(10-21(23)29)13-31-26-32-14-18-11-22(24-19(27)5-2-6-20(24)28)34(25(18)33-26)15-17-4-3-9-30-12-17/h2,5-8,10-11,14,17,30H,3-4,9,12-13,15H2,1H3,(H,31,32,33)
InChIKeyRPWGLHYYFOUQRW-UHFFFAOYSA-N
XLogP6.16
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 67416447) is 6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is COc1ccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(CC4CCCNC4)c3n2)cc1F.
What is the InChIKey of 6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is RPWGLHYYFOUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN5O/c1-35-23-8-7-16(10-21(23)29)13-31-26-32-14-18-11-22(24-19(27)5-2-6-20(24)28)34(25(18)33-26)15-17-4-3-9-30-12-17/h2,5-8,10-11,14,17,30H,3-4,9,12-13,15H2,1H3,(H,31,32,33).
What are the key properties of 6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 514.43 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-(piperidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 67416447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).