N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

C15H13ClN4 — CID 22460891

IUPACN-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3c2ccn3C)c1.Cl
InChIInChI=1S/C15H12N4.ClH/c1-3-11-5-4-6-12(9-11)18-14-13-7-8-19(2)15(13)17-10-16-14;/h1,4-10H,2H3,(H,16,17,18);1H
InChIKeyNDKPPINOPXHVPF-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.12
Rot. Bonds2

About N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 22460891) has the molecular formula C15H13ClN4 and a molecular weight of 284.75 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID22460891
Molecular FormulaC15H13ClN4
Molecular Weight284.75 g/mol
Exact Mass284.08
IUPAC NameN-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3c2ccn3C)c1.Cl
InChIInChI=1S/C15H12N4.ClH/c1-3-11-5-4-6-12(9-11)18-14-13-7-8-19(2)15(13)17-10-16-14;/h1,4-10H,2H3,(H,16,17,18);1H
InChIKeyNDKPPINOPXHVPF-UHFFFAOYSA-N
XLogP3.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 18473281
N-(3-ethynylphenyl)-1-methylimidazo[4,5-g]quinazolin-8-amine
CID 15549232
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(4-bromo-3-methylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110875185
N-(2-chlorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110875081
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride
CID 18925082
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
7-methyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875068

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (CID 22460891) is N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is C#Cc1cccc(Nc2ncnc3c2ccn3C)c1.Cl.
What is the InChIKey of N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is NDKPPINOPXHVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4.ClH/c1-3-11-5-4-6-12(9-11)18-14-13-7-8-19(2)15(13)17-10-16-14;/h1,4-10H,2H3,(H,16,17,18);1H.
What are the key properties of N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 284.75 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 22460891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).