6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine

C21H22Cl2F3N7O — CID 162748079

IUPAC6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine
SMILESCC1(N2CCN(c3c(Cl)cc4cnc(Nc5cnn(CC(F)(F)F)c5)nc4c3Cl)CC2)COC1
InChIInChI=1S/C21H22Cl2F3N7O/c1-20(11-34-12-20)32-4-2-31(3-5-32)18-15(22)6-13-7-27-19(30-17(13)16(18)23)29-14-8-28-33(9-14)10-21(24,25)26/h6-9H,2-5,10-12H2,1H3,(H,27,29,30)
InChIKeyWOHGJDXIZPXMPC-UHFFFAOYSA-N
MW516.36 g/mol
LogP4.35
Rot. Bonds5

About 6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine

6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine (PubChem CID 162748079) has the molecular formula C21H22Cl2F3N7O and a molecular weight of 516.36 g/mol. Its IUPAC name is 6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine
PubChem CID162748079
Molecular FormulaC21H22Cl2F3N7O
Molecular Weight516.36 g/mol
Exact Mass515.12
IUPAC Name6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine
SMILESCC1(N2CCN(c3c(Cl)cc4cnc(Nc5cnn(CC(F)(F)F)c5)nc4c3Cl)CC2)COC1
InChIInChI=1S/C21H22Cl2F3N7O/c1-20(11-34-12-20)32-4-2-31(3-5-32)18-15(22)6-13-7-27-19(30-17(13)16(18)23)29-14-8-28-33(9-14)10-21(24,25)26/h6-9H,2-5,10-12H2,1H3,(H,27,29,30)
InChIKeyWOHGJDXIZPXMPC-UHFFFAOYSA-N
XLogP4.35
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
CID 162748164
N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 155734980
1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]amino]-6,8-dichloroquinazolin-7-yl]-4-methylpiperidin-4-ol
CID 169076056
(3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 155381597
4-(cyclohexylmethoxy)-5-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 175805342
5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
CID 155381668
6-ethyl-2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-amine
CID 133460952
4,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclohexane-1-sulfonamide
CID 75499050
8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-N-[1-[[1-(dimethylamino)cyclopropyl]methyl]pyrazol-4-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine
CID 170686860
1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]-6-chloroquinazolin-7-yl]-4-methylpiperidin-4-ol
CID 166983960
5-chloro-2-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 166452178
5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 159783098

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine?
The IUPAC name of 6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine (CID 162748079) is 6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine.
What is the SMILES notation for 6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine?
The canonical SMILES for 6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine is CC1(N2CCN(c3c(Cl)cc4cnc(Nc5cnn(CC(F)(F)F)c5)nc4c3Cl)CC2)COC1.
What is the InChIKey of 6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine?
The InChIKey is WOHGJDXIZPXMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N7O/c1-20(11-34-12-20)32-4-2-31(3-5-32)18-15(22)6-13-7-27-19(30-17(13)16(18)23)29-14-8-28-33(9-14)10-21(24,25)26/h6-9H,2-5,10-12H2,1H3,(H,27,29,30).
What are the key properties of 6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine?
6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine has a molecular weight of 516.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinazolin-2-amine is sourced from PubChem (CID 162748079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).