7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine

C23H22F2N6O — CID 163291005

IUPAC7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cnn(C(F)F)c4)cc3n1)CN(C)CC2
InChIInChI=1S/C23H22F2N6O/c1-30-6-5-15-9-21(32-2)20(8-17(15)12-30)29-23-26-10-16-4-3-14(7-19(16)28-23)18-11-27-31(13-18)22(24)25/h3-4,7-11,13,22H,5-6,12H2,1-2H3,(H,26,28,29)
InChIKeyUQSIYZMVWQKMLD-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.63
Rot. Bonds5

About 7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine

7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine (PubChem CID 163291005) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
PubChem CID163291005
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cnn(C(F)F)c4)cc3n1)CN(C)CC2
InChIInChI=1S/C23H22F2N6O/c1-30-6-5-15-9-21(32-2)20(8-17(15)12-30)29-23-26-10-16-4-3-14(7-19(16)28-23)18-11-27-31(13-18)22(24)25/h3-4,7-11,13,22H,5-6,12H2,1-2H3,(H,26,28,29)
InChIKeyUQSIYZMVWQKMLD-UHFFFAOYSA-N
XLogP4.63
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ML347
CID 44577753
N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386882
N2-(2-Methoxy-4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl)-N8-Neopentylpyrido[3,4-D]pyrimidine-2,8-Diamine
CID 73387064
4-[8-Methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol
CID 162423119
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386768
8-N-cyclohexyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386878
N2-(4-(1,5-dimethyl-1H-pyrazol-4-yl)-2-methoxyphenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 90000938
2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514640
5-[(8-Methoxy-2-methyl-7-prop-2-enylquinolin-5-yl)methyl]pyrimidine-2,4-diamine
CID 12849779
5-[(8-Methoxy-7-propylquinolin-5-yl)methyl]pyrimidine-2,4-diamine
CID 12849783

Frequently Asked Questions

What is the IUPAC name of 7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
The IUPAC name of 7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine (CID 163291005) is 7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine.
What is the SMILES notation for 7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
The canonical SMILES for 7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4cnn(C(F)F)c4)cc3n1)CN(C)CC2.
What is the InChIKey of 7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
The InChIKey is UQSIYZMVWQKMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c1-30-6-5-15-9-21(32-2)20(8-17(15)12-30)29-23-26-10-16-4-3-14(7-19(16)28-23)18-11-27-31(13-18)22(24)25/h3-4,7-11,13,22H,5-6,12H2,1-2H3,(H,26,28,29).
What are the key properties of 7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine has a molecular weight of 436.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(difluoromethyl)pyrazol-4-yl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine is sourced from PubChem (CID 163291005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).