N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine

C22H24F2N4O2S — CID 42448878

IUPACN-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
SMILESCc1nc(N2CCC(NCc3cccc(F)c3F)CC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C22H24F2N4O2S/c1-14-18-7-6-17(31(2,29)30)12-20(18)27-22(26-14)28-10-8-16(9-11-28)25-13-15-4-3-5-19(23)21(15)24/h3-7,12,16,25H,8-11,13H2,1-2H3
InChIKeyQWSDZMBFTVUGJV-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.38
Rot. Bonds5

About N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine

N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine (PubChem CID 42448878) has the molecular formula C22H24F2N4O2S and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
PubChem CID42448878
Molecular FormulaC22H24F2N4O2S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC NameN-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
SMILESCc1nc(N2CCC(NCc3cccc(F)c3F)CC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C22H24F2N4O2S/c1-14-18-7-6-17(31(2,29)30)12-20(18)27-22(26-14)28-10-8-16(9-11-28)25-13-15-4-3-5-19(23)21(15)24/h3-7,12,16,25H,8-11,13H2,1-2H3
InChIKeyQWSDZMBFTVUGJV-UHFFFAOYSA-N
XLogP3.38
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-{[3,5-Difluoro-4-(methylsulfonyl)benzyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11683469
N-cyclohexyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9930803
N-benzyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9931215
N-(4-fluorobenzyl)-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 10180742
4-amino-6-[[(1S)-1-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872927
2,4-Diaminopyrimidine derivative, 7h
CID 11546904
N-sec-butyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 45268661
2-[4-(methylsulfonyl)-1-piperazinyl]-N-(1-phenylethyl)-4-quinazolinamine
CID 2954542
2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 44129212
4-Methyl-N-[4-(4-phenylamino-quinazolin-2-ylamino)-cyclohexylmethyl]-benzenesulfonamide
CID 44271478
5-(4-(4-(methylsulfonyl)benzylamino)phenyl)-6-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)pyrimidine-2,4-diamine
CID 44409946
N-(4-methylbenzyl)-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 45270336

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
The IUPAC name of N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine (CID 42448878) is N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine.
What is the SMILES notation for N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine is Cc1nc(N2CCC(NCc3cccc(F)c3F)CC2)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
The InChIKey is QWSDZMBFTVUGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2S/c1-14-18-7-6-17(31(2,29)30)12-20(18)27-22(26-14)28-10-8-16(9-11-28)25-13-15-4-3-5-19(23)21(15)24/h3-7,12,16,25H,8-11,13H2,1-2H3.
What are the key properties of N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine has a molecular weight of 446.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine is sourced from PubChem (CID 42448878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).