[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone

C24H18N4O2 — CID 58327741

IUPAC[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(Nc2ncnc3[nH]cc(C(=O)c4cccc5ccccc45)c23)cc1
InChIInChI=1S/C24H18N4O2/c1-30-17-11-9-16(10-12-17)28-24-21-20(13-25-23(21)26-14-27-24)22(29)19-8-4-6-15-5-2-3-7-18(15)19/h2-14H,1H3,(H2,25,26,27,28)
InChIKeyPBOANZYZZOVFSW-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.09
Rot. Bonds5

About [4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone

[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone (PubChem CID 58327741) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is [4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone
PubChem CID58327741
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(Nc2ncnc3[nH]cc(C(=O)c4cccc5ccccc45)c23)cc1
InChIInChI=1S/C24H18N4O2/c1-30-17-11-9-16(10-12-17)28-24-21-20(13-25-23(21)26-14-27-24)22(29)19-8-4-6-15-5-2-3-7-18(15)19/h2-14H,1H3,(H2,25,26,27,28)
InChIKeyPBOANZYZZOVFSW-UHFFFAOYSA-N
XLogP5.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone (CID 58327741) is [4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone is COc1ccc(Nc2ncnc3[nH]cc(C(=O)c4cccc5ccccc45)c23)cc1.
What is the InChIKey of [4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone?
The InChIKey is PBOANZYZZOVFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c1-30-17-11-9-16(10-12-17)28-24-21-20(13-25-23(21)26-14-27-24)22(29)19-8-4-6-15-5-2-3-7-18(15)19/h2-14H,1H3,(H2,25,26,27,28).
What are the key properties of [4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone?
[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone has a molecular weight of 394.43 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 58327741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).