2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine

C31H40FN5O2 — CID 118617589

IUPAC2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
InChIInChI=1S/C31H40FN5O2/c1-35(16-17-36-18-20-39-21-19-36)24-8-9-27-26(22-24)29(34-30(33-27)31(32)12-5-13-31)37-14-10-23(11-15-37)25-6-3-4-7-28(25)38-2/h3-4,6-9,22-23H,5,10-21H2,1-2H3
InChIKeyMOJVGLAQYJKYQK-UHFFFAOYSA-N
MW533.69 g/mol
LogP5.14
Rot. Bonds8

About 2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine

2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine (PubChem CID 118617589) has the molecular formula C31H40FN5O2 and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine.

Molecular Properties

Compound Name2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine
PubChem CID118617589
Molecular FormulaC31H40FN5O2
Molecular Weight533.69 g/mol
Exact Mass533.32
IUPAC Name2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
InChIInChI=1S/C31H40FN5O2/c1-35(16-17-36-18-20-39-21-19-36)24-8-9-27-26(22-24)29(34-30(33-27)31(32)12-5-13-31)37-14-10-23(11-15-37)25-6-3-4-7-28(25)38-2/h3-4,6-9,22-23H,5,10-21H2,1-2H3
InChIKeyMOJVGLAQYJKYQK-UHFFFAOYSA-N
XLogP5.14
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine?
The IUPAC name of 2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine (CID 118617589) is 2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine.
What is the SMILES notation for 2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine?
The canonical SMILES for 2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine is COc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1.
What is the InChIKey of 2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine?
The InChIKey is MOJVGLAQYJKYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O2/c1-35(16-17-36-18-20-39-21-19-36)24-8-9-27-26(22-24)29(34-30(33-27)31(32)12-5-13-31)37-14-10-23(11-15-37)25-6-3-4-7-28(25)38-2/h3-4,6-9,22-23H,5,10-21H2,1-2H3.
What are the key properties of 2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine?
2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine has a molecular weight of 533.69 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine is sourced from PubChem (CID 118617589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).