N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine

C24H26F3N5O2 — CID 165178668

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCNCC3)c3c(c2n1)OCO3
InChIInChI=1S/C24H26F3N5O2/c1-12(15-7-16(24(25,26)27)9-17(28)8-15)30-23-19-10-18(14-3-5-29-6-4-14)21-22(34-11-33-21)20(19)31-13(2)32-23/h7-10,12,14,29H,3-6,11,28H2,1-2H3,(H,30,31,32)/t12-/m1/s1
InChIKeyWTCKZPQHHASGJL-GFCCVEGCSA-N
MW473.50 g/mol
LogP4.91
Rot. Bonds4

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine (PubChem CID 165178668) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine
PubChem CID165178668
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCNCC3)c3c(c2n1)OCO3
InChIInChI=1S/C24H26F3N5O2/c1-12(15-7-16(24(25,26)27)9-17(28)8-15)30-23-19-10-18(14-3-5-29-6-4-14)21-22(34-11-33-21)20(19)31-13(2)32-23/h7-10,12,14,29H,3-6,11,28H2,1-2H3,(H,30,31,32)/t12-/m1/s1
InChIKeyWTCKZPQHHASGJL-GFCCVEGCSA-N
XLogP4.91
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(oxolan-3-yloxy)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 166889955
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine
CID 170316397
(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
CID 167153895
ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 166066167
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 164872852
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 163365574
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine
CID 175836509
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 169132965
4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
CID 174211152
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155687026
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5,12-dimethyl-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 164562255

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine (CID 165178668) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCNCC3)c3c(c2n1)OCO3.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine?
The InChIKey is WTCKZPQHHASGJL-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-12(15-7-16(24(25,26)27)9-17(28)8-15)30-23-19-10-18(14-3-5-29-6-4-14)21-22(34-11-33-21)20(19)31-13(2)32-23/h7-10,12,14,29H,3-6,11,28H2,1-2H3,(H,30,31,32)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine has a molecular weight of 473.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine is sourced from PubChem (CID 165178668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).