(R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol

C24H22FN5O2 — CID 164737810

IUPAC(R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2ccc3c(-c4cc([C@@H](O)c5nccnc5C)ccc4F)ncnc3c2)C1([2H])[2H]
InChIInChI=1S/C24H22FN5O2/c1-15-22(27-7-6-26-15)24(31)16-2-5-20(25)19(12-16)23-18-4-3-17(13-21(18)28-14-29-23)30-8-10-32-11-9-30/h2-7,12-14,24,31H,8-11H2,1H3/t24-/m1/s1/i8D2,9D2,10D2,11D2
InChIKeyPCPCDRDQIBENHU-OEVIDNBTSA-N
MW439.52 g/mol
LogP3.45
Rot. Bonds4

About (R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol

(R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol (PubChem CID 164737810) has the molecular formula C24H22FN5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol.

Molecular Properties

Compound Name(R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol
PubChem CID164737810
Molecular FormulaC24H22FN5O2
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name(R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2ccc3c(-c4cc([C@@H](O)c5nccnc5C)ccc4F)ncnc3c2)C1([2H])[2H]
InChIInChI=1S/C24H22FN5O2/c1-15-22(27-7-6-26-15)24(31)16-2-5-20(25)19(12-16)23-18-4-3-17(13-21(18)28-14-29-23)30-8-10-32-11-9-30/h2-7,12-14,24,31H,8-11H2,1H3/t24-/m1/s1/i8D2,9D2,10D2,11D2
InChIKeyPCPCDRDQIBENHU-OEVIDNBTSA-N
XLogP3.45
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol?
The IUPAC name of (R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol (CID 164737810) is (R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol.
What is the SMILES notation for (R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol?
The canonical SMILES for (R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2ccc3c(-c4cc([C@@H](O)c5nccnc5C)ccc4F)ncnc3c2)C1([2H])[2H].
What is the InChIKey of (R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol?
The InChIKey is PCPCDRDQIBENHU-OEVIDNBTSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-15-22(27-7-6-26-15)24(31)16-2-5-20(25)19(12-16)23-18-4-3-17(13-21(18)28-14-29-23)30-8-10-32-11-9-30/h2-7,12-14,24,31H,8-11H2,1H3/t24-/m1/s1/i8D2,9D2,10D2,11D2.
What are the key properties of (R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol?
(R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol has a molecular weight of 439.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol is sourced from PubChem (CID 164737810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).