4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline

C17H17ClN4O — CID 135198356

IUPAC4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline
SMILESNc1ccc(-c2cn(C3CCOCC3)c3ncnc(Cl)c23)cc1
InChIInChI=1S/C17H17ClN4O/c18-16-15-14(11-1-3-12(19)4-2-11)9-22(17(15)21-10-20-16)13-5-7-23-8-6-13/h1-4,9-10,13H,5-8,19H2
InChIKeyBQAXINBHBQOTPT-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.69
Rot. Bonds2

About 4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline

4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline (PubChem CID 135198356) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline.

Molecular Properties

Compound Name4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline
PubChem CID135198356
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline
SMILESNc1ccc(-c2cn(C3CCOCC3)c3ncnc(Cl)c23)cc1
InChIInChI=1S/C17H17ClN4O/c18-16-15-14(11-1-3-12(19)4-2-11)9-22(17(15)21-10-20-16)13-5-7-23-8-6-13/h1-4,9-10,13H,5-8,19H2
InChIKeyBQAXINBHBQOTPT-UHFFFAOYSA-N
XLogP3.69
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
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-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline?
The IUPAC name of 4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline (CID 135198356) is 4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline.
What is the SMILES notation for 4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline?
The canonical SMILES for 4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline is Nc1ccc(-c2cn(C3CCOCC3)c3ncnc(Cl)c23)cc1.
What is the InChIKey of 4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline?
The InChIKey is BQAXINBHBQOTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-16-15-14(11-1-3-12(19)4-2-11)9-22(17(15)21-10-20-16)13-5-7-23-8-6-13/h1-4,9-10,13H,5-8,19H2.
What are the key properties of 4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline?
4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline has a molecular weight of 328.80 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline is sourced from PubChem (CID 135198356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).