[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol

C25H21F2N7O2 — CID 118954928

IUPAC[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol
SMILESCn1ncc2c(C(O)c3cc(-c4ncnc5cc(N6CCOCC6)ccc45)c(F)cc3F)ncnc21
InChIInChI=1S/C25H21F2N7O2/c1-33-25-18(11-32-33)23(30-13-31-25)24(35)17-9-16(19(26)10-20(17)27)22-15-3-2-14(8-21(15)28-12-29-22)34-4-6-36-7-5-34/h2-3,8-13,24,35H,4-7H2,1H3
InChIKeyIGGXDPOYOQKHHJ-UHFFFAOYSA-N
MW489.49 g/mol
LogP3.17
Rot. Bonds4

About [2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol

[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol (PubChem CID 118954928) has the molecular formula C25H21F2N7O2 and a molecular weight of 489.49 g/mol. Its IUPAC name is [2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol.

Molecular Properties

Compound Name[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol
PubChem CID118954928
Molecular FormulaC25H21F2N7O2
Molecular Weight489.49 g/mol
Exact Mass489.17
IUPAC Name[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol
SMILESCn1ncc2c(C(O)c3cc(-c4ncnc5cc(N6CCOCC6)ccc45)c(F)cc3F)ncnc21
InChIInChI=1S/C25H21F2N7O2/c1-33-25-18(11-32-33)23(30-13-31-25)24(35)17-9-16(19(26)10-20(17)27)22-15-3-2-14(8-21(15)28-12-29-22)34-4-6-36-7-5-34/h2-3,8-13,24,35H,4-7H2,1H3
InChIKeyIGGXDPOYOQKHHJ-UHFFFAOYSA-N
XLogP3.17
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol?
The IUPAC name of [2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol (CID 118954928) is [2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol.
What is the SMILES notation for [2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol?
The canonical SMILES for [2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol is Cn1ncc2c(C(O)c3cc(-c4ncnc5cc(N6CCOCC6)ccc45)c(F)cc3F)ncnc21.
What is the InChIKey of [2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol?
The InChIKey is IGGXDPOYOQKHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O2/c1-33-25-18(11-32-33)23(30-13-31-25)24(35)17-9-16(19(26)10-20(17)27)22-15-3-2-14(8-21(15)28-12-29-22)34-4-6-36-7-5-34/h2-3,8-13,24,35H,4-7H2,1H3.
What are the key properties of [2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol?
[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol has a molecular weight of 489.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methanol is sourced from PubChem (CID 118954928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).