6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine

C21H24ClF2N7O — CID 162748164

IUPAC6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
SMILESCC1(N2CCN(c3cc4nc(Nc5cnn(CC(F)F)c5)ncc4cc3Cl)CC2)COC1
InChIInChI=1S/C21H24ClF2N7O/c1-21(12-32-13-21)30-4-2-29(3-5-30)18-7-17-14(6-16(18)22)8-25-20(28-17)27-15-9-26-31(10-15)11-19(23)24/h6-10,19H,2-5,11-13H2,1H3,(H,25,27,28)
InChIKeyPPYLRSLPQTUERP-UHFFFAOYSA-N
MW463.92 g/mol
LogP3.40
Rot. Bonds6

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

6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine (PubChem CID 162748164) has the molecular formula C21H24ClF2N7O and a molecular weight of 463.92 g/mol. Its IUPAC name is 6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
PubChem CID162748164
Molecular FormulaC21H24ClF2N7O
Molecular Weight463.92 g/mol
Exact Mass463.17
IUPAC Name6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
SMILESCC1(N2CCN(c3cc4nc(Nc5cnn(CC(F)F)c5)ncc4cc3Cl)CC2)COC1
InChIInChI=1S/C21H24ClF2N7O/c1-21(12-32-13-21)30-4-2-29(3-5-30)18-7-17-14(6-16(18)22)8-25-20(28-17)27-15-9-26-31(10-15)11-19(23)24/h6-10,19H,2-5,11-13H2,1H3,(H,25,27,28)
InChIKeyPPYLRSLPQTUERP-UHFFFAOYSA-N
XLogP3.40
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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)pyrazol-4-yl]amino]-6-chloroquinazolin-7-yl]-4-methylpiperidin-4-ol
CID 166983960
(4R)-4-[4-[6-chloro-2-[[1-cyclopropyl-5-(difluoromethyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 162748023
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-chloro-7-[4-(5,5-dimethyloxolan-3-yl)piperazin-1-yl]-N-(5-methyl-1-propylpyrazol-4-yl)quinazolin-2-amine
CID 162747854
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-methylpyrimidin-2-amine
CID 133304650
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133
1-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 162748253
6-chloro-N-[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-7-piperazin-1-ylquinazolin-2-amine
CID 162747856
1-[6-chloro-2-[[1-[(1R,2R)-2-methoxycyclobutyl]-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol
CID 175940412
N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(3-methoxycyclopentyl)pyrazol-4-amine
CID 155735040

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The IUPAC name of 6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine (CID 162748164) is 6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine.
What is the SMILES notation for 6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The canonical SMILES for 6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine is CC1(N2CCN(c3cc4nc(Nc5cnn(CC(F)F)c5)ncc4cc3Cl)CC2)COC1.
What is the InChIKey of 6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The InChIKey is PPYLRSLPQTUERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N7O/c1-21(12-32-13-21)30-4-2-29(3-5-30)18-7-17-14(6-16(18)22)8-25-20(28-17)27-15-9-26-31(10-15)11-19(23)24/h6-10,19H,2-5,11-13H2,1H3,(H,25,27,28).
What are the key properties of 6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine has a molecular weight of 463.92 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine is sourced from PubChem (CID 162748164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).