2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

C24H29FN6O2S — CID 143397458

IUPAC2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)C(Nc1nc(CN2CCN(S(=O)c3ccccc3F)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C24H29FN6O2S/c1-16(2)22(23(26)32)29-24-17-7-3-5-9-19(17)27-21(28-24)15-30-11-13-31(14-12-30)34(33)20-10-6-4-8-18(20)25/h3-10,16,22H,11-15H2,1-2H3,(H2,26,32)(H,27,28,29)
InChIKeyJLRNRLAMCJQJRT-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.53
Rot. Bonds8

About 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 143397458) has the molecular formula C24H29FN6O2S and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
PubChem CID143397458
Molecular FormulaC24H29FN6O2S
Molecular Weight484.60 g/mol
Exact Mass484.21
IUPAC Name2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)C(Nc1nc(CN2CCN(S(=O)c3ccccc3F)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C24H29FN6O2S/c1-16(2)22(23(26)32)29-24-17-7-3-5-9-19(17)27-21(28-24)15-30-11-13-31(14-12-30)34(33)20-10-6-4-8-18(20)25/h3-10,16,22H,11-15H2,1-2H3,(H2,26,32)(H,27,28,29)
InChIKeyJLRNRLAMCJQJRT-UHFFFAOYSA-N
XLogP2.53
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809182
(2S)-3-methyl-2-[[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809752
(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809179
(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809687
(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809488
(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808862
(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808970
(2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808911
(2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide
CID 58808962
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089
(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809245

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 143397458) is 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CC(C)C(Nc1nc(CN2CCN(S(=O)c3ccccc3F)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is JLRNRLAMCJQJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2S/c1-16(2)22(23(26)32)29-24-17-7-3-5-9-19(17)27-21(28-24)15-30-11-13-31(14-12-30)34(33)20-10-6-4-8-18(20)25/h3-10,16,22H,11-15H2,1-2H3,(H2,26,32)(H,27,28,29).
What are the key properties of 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 484.60 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 143397458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).