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

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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).