7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C25H18ClFN4 — CID 4124508

IUPAC7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H18ClFN4/c26-19-7-4-8-21(13-19)31-15-22(18-5-2-1-3-6-18)23-24(29-16-30-25(23)31)28-14-17-9-11-20(27)12-10-17/h1-13,15-16H,14H2,(H,28,29,30)
InChIKeyZHOWPIJDKQDKAG-UHFFFAOYSA-N
MW428.90 g/mol
LogP6.49
Rot. Bonds5

About 7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4124508) has the molecular formula C25H18ClFN4 and a molecular weight of 428.90 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4124508
Molecular FormulaC25H18ClFN4
Molecular Weight428.90 g/mol
Exact Mass428.12
IUPAC Name7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H18ClFN4/c26-19-7-4-8-21(13-19)31-15-22(18-5-2-1-3-6-18)23-24(29-16-30-25(23)31)28-14-17-9-11-20(27)12-10-17/h1-13,15-16H,14H2,(H,28,29,30)
InChIKeyZHOWPIJDKQDKAG-UHFFFAOYSA-N
XLogP6.49
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 5311200
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CID 17751819
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CID 49843482
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CID 11696113
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CID 24762195
CID 24762195
CID 354471
CID 354471
CID 3257208
CID 3257208
CID 5329422
CID 5329422
CID 5329423
CID 5329423
CID 11995746
CID 11995746
CID 6419789
CID 6419789
CID 2049536
CID 2049536

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4124508) is 7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Fc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1.
What is the InChIKey of 7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZHOWPIJDKQDKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4/c26-19-7-4-8-21(13-19)31-15-22(18-5-2-1-3-6-18)23-24(29-16-30-25(23)31)28-14-17-9-11-20(27)12-10-17/h1-13,15-16H,14H2,(H,28,29,30).
What are the key properties of 7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 428.90 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4124508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).