4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine

C22H12N6 — CID 68906170

IUPAC4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC(#Cc1ncnc2[nH]ccc12)c1ccccc1C#Cc1ncnc2[nH]ccc12
InChIInChI=1S/C22H12N6/c1-2-4-16(6-8-20-18-10-12-24-22(18)28-14-26-20)15(3-1)5-7-19-17-9-11-23-21(17)27-13-25-19/h1-4,9-14H,(H,23,25,27)(H,24,26,28)
InChIKeyCDMVDNSPNNQLAD-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.03
Rot. Bonds

About 4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine

4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 68906170) has the molecular formula C22H12N6 and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID68906170
Molecular FormulaC22H12N6
Molecular Weight360.38 g/mol
Exact Mass360.11
IUPAC Name4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC(#Cc1ncnc2[nH]ccc12)c1ccccc1C#Cc1ncnc2[nH]ccc12
InChIInChI=1S/C22H12N6/c1-2-4-16(6-8-20-18-10-12-24-22(18)28-14-26-20)15(3-1)5-7-19-17-9-11-23-21(17)27-13-25-19/h1-4,9-14H,(H,23,25,27)(H,24,26,28)
InChIKeyCDMVDNSPNNQLAD-UHFFFAOYSA-N
XLogP3.03
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 68906170) is 4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine is C(#Cc1ncnc2[nH]ccc12)c1ccccc1C#Cc1ncnc2[nH]ccc12.
What is the InChIKey of 4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is CDMVDNSPNNQLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N6/c1-2-4-16(6-8-20-18-10-12-24-22(18)28-14-26-20)15(3-1)5-7-19-17-9-11-23-21(17)27-13-25-19/h1-4,9-14H,(H,23,25,27)(H,24,26,28).
What are the key properties of 4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 360.38 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 68906170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).