[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone

C23H24ClFN4O2 — CID 59213708

IUPAC[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCN(C)c1nc(-c2ccc(C(=O)N3CCCCC3CO)cc2F)nc2ccc(Cl)cc12
InChIInChI=1S/C23H24ClFN4O2/c1-28(2)22-18-12-15(24)7-9-20(18)26-21(27-22)17-8-6-14(11-19(17)25)23(31)29-10-4-3-5-16(29)13-30/h6-9,11-12,16,30H,3-5,10,13H2,1-2H3
InChIKeySEKHYGGEWXPORI-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.14
Rot. Bonds4

About [4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone

[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 59213708) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is [4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID59213708
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Name[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCN(C)c1nc(-c2ccc(C(=O)N3CCCCC3CO)cc2F)nc2ccc(Cl)cc12
InChIInChI=1S/C23H24ClFN4O2/c1-28(2)22-18-12-15(24)7-9-20(18)26-21(27-22)17-8-6-14(11-19(17)25)23(31)29-10-4-3-5-16(29)13-30/h6-9,11-12,16,30H,3-5,10,13H2,1-2H3
InChIKeySEKHYGGEWXPORI-UHFFFAOYSA-N
XLogP4.14
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone (CID 59213708) is [4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone is CN(C)c1nc(-c2ccc(C(=O)N3CCCCC3CO)cc2F)nc2ccc(Cl)cc12.
What is the InChIKey of [4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is SEKHYGGEWXPORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-28(2)22-18-12-15(24)7-9-20(18)26-21(27-22)17-8-6-14(11-19(17)25)23(31)29-10-4-3-5-16(29)13-30/h6-9,11-12,16,30H,3-5,10,13H2,1-2H3.
What are the key properties of [4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 442.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorophenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 59213708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).