7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C22H20F2N4 — CID 46290389

IUPAC7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(CNc2ncnc3c2c(C)c(C)n3-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C22H20F2N4/c1-13-5-4-6-16(9-13)11-25-21-20-14(2)15(3)28(22(20)27-12-26-21)17-7-8-18(23)19(24)10-17/h4-10,12H,11H2,1-3H3,(H,25,26,27)
InChIKeyXICPWYPDQKDMOZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.24
Rot. Bonds4

About 7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46290389) has the molecular formula C22H20F2N4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID46290389
Molecular FormulaC22H20F2N4
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(CNc2ncnc3c2c(C)c(C)n3-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C22H20F2N4/c1-13-5-4-6-16(9-13)11-25-21-20-14(2)15(3)28(22(20)27-12-26-21)17-7-8-18(23)19(24)10-17/h4-10,12H,11H2,1-3H3,(H,25,26,27)
InChIKeyXICPWYPDQKDMOZ-UHFFFAOYSA-N
XLogP5.24
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 46290389) is 7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(CNc2ncnc3c2c(C)c(C)n3-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XICPWYPDQKDMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4/c1-13-5-4-6-16(9-13)11-25-21-20-14(2)15(3)28(22(20)27-12-26-21)17-7-8-18(23)19(24)10-17/h4-10,12H,11H2,1-3H3,(H,25,26,27).
What are the key properties of 7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 378.43 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46290389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).