4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline

C26H17F2N7O — CID 68723599

IUPAC4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline
SMILESCc1ccc2c(-c3ccc(OC(F)F)cc3)ncnc2c1-c1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C26H17F2N7O/c1-14-4-9-18-20(15-5-7-16(8-6-15)36-26(27)28)30-11-31-22(18)19(14)21-17(3-2-10-29-21)23-24-25(34-12-32-23)35-13-33-24/h2-13,26H,1H3,(H,32,33,34,35)
InChIKeyWOQKPCBCKDHRLJ-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.60
Rot. Bonds5

About 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline

4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline (PubChem CID 68723599) has the molecular formula C26H17F2N7O and a molecular weight of 481.47 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline
PubChem CID68723599
Molecular FormulaC26H17F2N7O
Molecular Weight481.47 g/mol
Exact Mass481.15
IUPAC Name4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline
SMILESCc1ccc2c(-c3ccc(OC(F)F)cc3)ncnc2c1-c1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C26H17F2N7O/c1-14-4-9-18-20(15-5-7-16(8-6-15)36-26(27)28)30-11-31-22(18)19(14)21-17(3-2-10-29-21)23-24-25(34-12-32-23)35-13-33-24/h2-13,26H,1H3,(H,32,33,34,35)
InChIKeyWOQKPCBCKDHRLJ-UHFFFAOYSA-N
XLogP5.60
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline with MolForge

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Related Compounds

7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine
CID 16733534
6H-Pyrido(4,3-b)carbazole, 1-((3-aminopropyl)amino)-9-methoxy-5-methyl-, dihydrate
CID 135594
6H-Pyrido(4,3-b)carbazole, 1-((3-(4-aminopropyl-1-piperazinyl)propyl)amino)-9-methoxy-5-methyl-
CID 135608
1,3-Propanediamine, N,N-diethyl-N'-(9-methoxy-5-methyl-6H-pyrido(4,3-b)carbazol-1-yl)-
CID 149478
6H-Pyrido(4,3-b)carbazole, 5,11-dimethyl-1-((3-(dimethylamino)propyl)amino)-9-methoxy-, ethanol
CID 153726
1,3-Propanediamine, N-ethyl-N'-(9-methoxy-5-methyl-6H-pyrido(4,3-b)carbazol-1-yl)-
CID 3068868
1,3-Propanediamine, N'-(5,11-dimethyl-9-methoxy-6H-pyrido(4,3-b)carbazol-1-yl)-N-ethyl-
CID 3068869
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline (CID 68723599) is 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline is Cc1ccc2c(-c3ccc(OC(F)F)cc3)ncnc2c1-c1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline?
The InChIKey is WOQKPCBCKDHRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N7O/c1-14-4-9-18-20(15-5-7-16(8-6-15)36-26(27)28)30-11-31-22(18)19(14)21-17(3-2-10-29-21)23-24-25(34-12-32-23)35-13-33-24/h2-13,26H,1H3,(H,32,33,34,35).
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline?
4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline has a molecular weight of 481.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline is sourced from PubChem (CID 68723599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).