N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine

C27H18N8 — CID 87572832

IUPACN-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3c(-c4ncccc4-c4ncnc5nc[nH]c45)c(C)ccc23)c1
InChIInChI=1S/C27H18N8/c1-3-17-6-4-7-18(12-17)35-26-20-10-9-16(2)21(23(20)29-13-32-26)22-19(8-5-11-28-22)24-25-27(33-14-30-24)34-15-31-25/h1,4-15H,2H3,(H,29,32,35)(H,30,31,33,34)
InChIKeyCHGUJQXWRYEVQC-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.06
Rot. Bonds4

About N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine

N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 87572832) has the molecular formula C27H18N8 and a molecular weight of 454.50 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine
PubChem CID87572832
Molecular FormulaC27H18N8
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC NameN-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3c(-c4ncccc4-c4ncnc5nc[nH]c45)c(C)ccc23)c1
InChIInChI=1S/C27H18N8/c1-3-17-6-4-7-18(12-17)35-26-20-10-9-16(2)21(23(20)29-13-32-26)22-19(8-5-11-28-22)24-25-27(33-14-30-24)34-15-31-25/h1,4-15H,2H3,(H,29,32,35)(H,30,31,33,34)
InChIKeyCHGUJQXWRYEVQC-UHFFFAOYSA-N
XLogP5.06
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine with MolForge

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Related Compounds

4-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline;hydrazine
CID 87550137
4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline
CID 68723599
1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
CID 130321893
3-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinolin-1-amine
CID 68782227
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-chloro-4-methylphenyl)-7H-purin-6-amine
CID 2155036
N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-7H-purin-6-amine
CID 108778059
1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine
CID 108775233
9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine
CID 58167981
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine
CID 91068757
3-bromo-N-(3-ethynylphenyl)pyridin-2-amine
CID 61374877

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine (CID 87572832) is N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3c(-c4ncccc4-c4ncnc5nc[nH]c45)c(C)ccc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is CHGUJQXWRYEVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N8/c1-3-17-6-4-7-18(12-17)35-26-20-10-9-16(2)21(23(20)29-13-32-26)22-19(8-5-11-28-22)24-25-27(33-14-30-24)34-15-31-25/h1,4-15H,2H3,(H,29,32,35)(H,30,31,33,34).
What are the key properties of N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine?
N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 454.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 87572832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).