5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H13ClN4 — CID 18473286

IUPAC5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3[nH]cc(-c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C20H13ClN4/c1-2-13-4-3-5-16(10-13)25-20-18-17(11-22-19(18)23-12-24-20)14-6-8-15(21)9-7-14/h1,3-12H,(H2,22,23,24,25)
InChIKeyFAHXFOIPYNVHOP-UHFFFAOYSA-N
MW344.81 g/mol
LogP5.00
Rot. Bonds3

About 5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 18473286) has the molecular formula C20H13ClN4 and a molecular weight of 344.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID18473286
Molecular FormulaC20H13ClN4
Molecular Weight344.81 g/mol
Exact Mass344.08
IUPAC Name5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3[nH]cc(-c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C20H13ClN4/c1-2-13-4-3-5-16(10-13)25-20-18-17(11-22-19(18)23-12-24-20)14-6-8-15(21)9-7-14/h1,3-12H,(H2,22,23,24,25)
InChIKeyFAHXFOIPYNVHOP-UHFFFAOYSA-N
XLogP5.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.81
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 88536056
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 88531688
N-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10614457
N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
CID 67996775
tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 88531801
N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine
CID 143597651
3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 72706341
N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine
CID 91068757
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 18792935
9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine
CID 58167981
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 18473286) is 5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1cccc(Nc2ncnc3[nH]cc(-c4ccc(Cl)cc4)c23)c1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FAHXFOIPYNVHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4/c1-2-13-4-3-5-16(10-13)25-20-18-17(11-22-19(18)23-12-24-20)14-6-8-15(21)9-7-14/h1,3-12H,(H2,22,23,24,25).
What are the key properties of 5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 344.81 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18473286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).