[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone

C19H15N5O — CID 53258567

IUPAC[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
SMILESNc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1
InChIInChI=1S/C19H15N5O/c20-13-7-4-8-14(9-13)24-19-16-15(10-21-18(16)22-11-23-19)17(25)12-5-2-1-3-6-12/h1-11H,20H2,(H2,21,22,23,24)
InChIKeyGYNOQQGQQLHTBA-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.51
Rot. Bonds4

About [4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone

[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone (PubChem CID 53258567) has the molecular formula C19H15N5O and a molecular weight of 329.36 g/mol. Its IUPAC name is [4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
PubChem CID53258567
Molecular FormulaC19H15N5O
Molecular Weight329.36 g/mol
Exact Mass329.13
IUPAC Name[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
SMILESNc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1
InChIInChI=1S/C19H15N5O/c20-13-7-4-8-14(9-13)24-19-16-15(10-21-18(16)22-11-23-19)17(25)12-5-2-1-3-6-12/h1-11H,20H2,(H2,21,22,23,24)
InChIKeyGYNOQQGQQLHTBA-UHFFFAOYSA-N
XLogP3.51
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone (CID 53258567) is [4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone is Nc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.
What is the InChIKey of [4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone?
The InChIKey is GYNOQQGQQLHTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O/c20-13-7-4-8-14(9-13)24-19-16-15(10-21-18(16)22-11-23-19)17(25)12-5-2-1-3-6-12/h1-11H,20H2,(H2,21,22,23,24).
What are the key properties of [4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone?
[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone has a molecular weight of 329.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 53258567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).