N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide

C32H36F2N10O4S2 — CID 162099465

IUPACN-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
SMILES[C-]#[N+]c1cc2c(N3CCC[C@@H](CNS(C)(=O)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCC[C@H](CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/2C16H18FN5O2S/c2*1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24/h2*6-7,10-11,21H,3-5,8-9H2,2H3/t2*11-/m10/s1
InChIKeyZERNACZISMNRFB-FGYXOPSTSA-N
MW726.84 g/mol
LogP4.17
Rot. Bonds8

About N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide

N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 162099465) has the molecular formula C32H36F2N10O4S2 and a molecular weight of 726.84 g/mol. Its IUPAC name is N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
PubChem CID162099465
Molecular FormulaC32H36F2N10O4S2
Molecular Weight726.84 g/mol
Exact Mass726.23
IUPAC NameN-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
SMILES[C-]#[N+]c1cc2c(N3CCC[C@@H](CNS(C)(=O)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCC[C@H](CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/2C16H18FN5O2S/c2*1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24/h2*6-7,10-11,21H,3-5,8-9H2,2H3/t2*11-/m10/s1
InChIKeyZERNACZISMNRFB-FGYXOPSTSA-N
XLogP4.17
TPSA159.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.84
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide
CID 3233759
(R)-N-(3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(1-(4-(methylsulfonyl)piperazin-1-yl)ethyl)pyridin-2-yl)-5-fluoroquinolin-7-amine
CID 59548193
US10087148, Example 47
CID 121378119
US10087148, Example 35
CID 121378124
N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 71996719
N,N'-bis[7-(trifluoromethyl)quinazolin-4-yl]nonane-1,9-diamine;methanesulfonic acid
CID 21568193
N',N'-bis[7-(trifluoromethyl)quinazolin-4-yl]decane-1,10-diamine;methanesulfonic acid
CID 21568217
N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
CID 59606326
N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine
CID 66611070
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide
CID 89321136
N-[[1-[6-(3-fluoro-4-pyridinyl)-8-methylquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide
CID 117602957
N-[[1-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide
CID 117603018

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide (CID 162099465) is N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide is [C-]#[N+]c1cc2c(N3CCC[C@@H](CNS(C)(=O)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCC[C@H](CNS(C)(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is ZERNACZISMNRFB-FGYXOPSTSA-N. The full InChI is InChI=1S/2C16H18FN5O2S/c2*1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24/h2*6-7,10-11,21H,3-5,8-9H2,2H3/t2*11-/m10/s1.
What are the key properties of N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 726.84 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 162099465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).