[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol

C25H21ClFN7O2 — CID 118954792

IUPAC[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol
SMILESCn1cnc2ncnc(C(O)c3cc(-c4ncnc5cc(N6CCOCC6)ccc45)c(F)cc3Cl)c21
InChIInChI=1S/C25H21ClFN7O2/c1-33-13-32-25-23(33)22(30-12-31-25)24(35)16-9-17(19(27)10-18(16)26)21-15-3-2-14(8-20(15)28-11-29-21)34-4-6-36-7-5-34/h2-3,8-13,24,35H,4-7H2,1H3
InChIKeyGOQCONHIZCNEEW-UHFFFAOYSA-N
MW505.94 g/mol
LogP3.68
Rot. Bonds4

About [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol

[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol (PubChem CID 118954792) has the molecular formula C25H21ClFN7O2 and a molecular weight of 505.94 g/mol. Its IUPAC name is [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol.

Molecular Properties

Compound Name[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol
PubChem CID118954792
Molecular FormulaC25H21ClFN7O2
Molecular Weight505.94 g/mol
Exact Mass505.14
IUPAC Name[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol
SMILESCn1cnc2ncnc(C(O)c3cc(-c4ncnc5cc(N6CCOCC6)ccc45)c(F)cc3Cl)c21
InChIInChI=1S/C25H21ClFN7O2/c1-33-13-32-25-23(33)22(30-12-31-25)24(35)16-9-17(19(27)10-18(16)26)21-15-3-2-14(8-20(15)28-11-29-21)34-4-6-36-7-5-34/h2-3,8-13,24,35H,4-7H2,1H3
InChIKeyGOQCONHIZCNEEW-UHFFFAOYSA-N
XLogP3.68
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol?
The IUPAC name of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol (CID 118954792) is [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol.
What is the SMILES notation for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol?
The canonical SMILES for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol is Cn1cnc2ncnc(C(O)c3cc(-c4ncnc5cc(N6CCOCC6)ccc45)c(F)cc3Cl)c21.
What is the InChIKey of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol?
The InChIKey is GOQCONHIZCNEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O2/c1-33-13-32-25-23(33)22(30-12-31-25)24(35)16-9-17(19(27)10-18(16)26)21-15-3-2-14(8-20(15)28-11-29-21)34-4-6-36-7-5-34/h2-3,8-13,24,35H,4-7H2,1H3.
What are the key properties of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol?
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol has a molecular weight of 505.94 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(7-methylpurin-6-yl)methanol is sourced from PubChem (CID 118954792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).