N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide

C22H25FN6O — CID 118977226

IUPACN-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCCN(c2nc(Nc3ccc(F)c(C#N)c3)nc3c2CCCC3)C1
InChIInChI=1S/C22H25FN6O/c1-14(30)25-17-5-4-10-29(13-17)21-18-6-2-3-7-20(18)27-22(28-21)26-16-8-9-19(23)15(11-16)12-24/h8-9,11,17H,2-7,10,13H2,1H3,(H,25,30)(H,26,27,28)/t17-/m1/s1
InChIKeyAAFLOJREONBKRM-QGZVFWFLSA-N
MW408.48 g/mol
LogP3.21
Rot. Bonds4

About N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide

N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide (PubChem CID 118977226) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
PubChem CID118977226
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC NameN-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCCN(c2nc(Nc3ccc(F)c(C#N)c3)nc3c2CCCC3)C1
InChIInChI=1S/C22H25FN6O/c1-14(30)25-17-5-4-10-29(13-17)21-18-6-2-3-7-20(18)27-22(28-21)26-16-8-9-19(23)15(11-16)12-24/h8-9,11,17H,2-7,10,13H2,1H3,(H,25,30)(H,26,27,28)/t17-/m1/s1
InChIKeyAAFLOJREONBKRM-QGZVFWFLSA-N
XLogP3.21
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977179
N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977339
N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977340
N-[(3R)-1-[2-(3-amino-5-cyanoanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977253
N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 118977285
2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 118977378
(3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide
CID 118976761
N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 118976895
4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride
CID 118977244
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 118977424
N-[(3S)-1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]acetamide
CID 97198298
N-[1-[2-(3-amino-5-cyanoanilino)-8-methylquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977092

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide (CID 118977226) is N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide is CC(=O)N[C@@H]1CCCN(c2nc(Nc3ccc(F)c(C#N)c3)nc3c2CCCC3)C1.
What is the InChIKey of N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide?
The InChIKey is AAFLOJREONBKRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-14(30)25-17-5-4-10-29(13-17)21-18-6-2-3-7-20(18)27-22(28-21)26-16-8-9-19(23)15(11-16)12-24/h8-9,11,17H,2-7,10,13H2,1H3,(H,25,30)(H,26,27,28)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide?
N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide has a molecular weight of 408.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 118977226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).