4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine

C16H15ClN4O — CID 90054348

IUPAC4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine
SMILESClc1ncnc2[nH]c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C16H15ClN4O/c17-15-13-9-14(20-16(13)19-10-18-15)11-1-3-12(4-2-11)21-5-7-22-8-6-21/h1-4,9-10H,5-8H2,(H,18,19,20)
InChIKeyYDKXGDSNVNYMCM-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.11
Rot. Bonds2

About 4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine

4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine (PubChem CID 90054348) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine
PubChem CID90054348
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine
SMILESClc1ncnc2[nH]c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C16H15ClN4O/c17-15-13-9-14(20-16(13)19-10-18-15)11-1-3-12(4-2-11)21-5-7-22-8-6-21/h1-4,9-10H,5-8H2,(H,18,19,20)
InChIKeyYDKXGDSNVNYMCM-UHFFFAOYSA-N
XLogP3.11
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine?
The IUPAC name of 4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine (CID 90054348) is 4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine is Clc1ncnc2[nH]c(-c3ccc(N4CCOCC4)cc3)cc12.
What is the InChIKey of 4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine?
The InChIKey is YDKXGDSNVNYMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-15-13-9-14(20-16(13)19-10-18-15)11-1-3-12(4-2-11)21-5-7-22-8-6-21/h1-4,9-10H,5-8H2,(H,18,19,20).
What are the key properties of 4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine?
4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine has a molecular weight of 314.78 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]morpholine is sourced from PubChem (CID 90054348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).