3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine

C21H22F3N5 — CID 141430934

IUPAC3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCc1cccc2c(N3CCCCC3)nc(Nc3cc(N)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H22F3N5/c1-13-6-5-7-17-18(13)27-20(28-19(17)29-8-3-2-4-9-29)26-16-11-14(21(22,23)24)10-15(25)12-16/h5-7,10-12H,2-4,8-9,25H2,1H3,(H,26,27,28)
InChIKeyGYEQLXONULHDGU-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.27
Rot. Bonds3

About 3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine

3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 141430934) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID141430934
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCc1cccc2c(N3CCCCC3)nc(Nc3cc(N)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H22F3N5/c1-13-6-5-7-17-18(13)27-20(28-19(17)29-8-3-2-4-9-29)26-16-11-14(21(22,23)24)10-15(25)12-16/h5-7,10-12H,2-4,8-9,25H2,1H3,(H,26,27,28)
InChIKeyGYEQLXONULHDGU-UHFFFAOYSA-N
XLogP5.27
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 118977309
3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 140708689
N-[1-[2-(3-amino-5-cyanoanilino)-8-methylquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977092
3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 72673626
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121032489
2-methyl-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112868540
4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine
CID 141431025
4,8-dimethyl-2-piperidin-1-ylquinoline;2,2,2-trifluoroacetic acid
CID 46891914
3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 118389784
N-(4-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-amine
CID 2095932
3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 140626276
6-(azocan-1-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 102717213

Frequently Asked Questions

What is the IUPAC name of 3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine (CID 141430934) is 3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine is Cc1cccc2c(N3CCCCC3)nc(Nc3cc(N)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of 3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is GYEQLXONULHDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5/c1-13-6-5-7-17-18(13)27-20(28-19(17)29-8-3-2-4-9-29)26-16-11-14(21(22,23)24)10-15(25)12-16/h5-7,10-12H,2-4,8-9,25H2,1H3,(H,26,27,28).
What are the key properties of 3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 401.44 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(8-methyl-4-piperidin-1-ylquinazolin-2-yl)-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 141430934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).