2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine

C22H22ClN5O2 — CID 169132994

IUPAC2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(Cl)nc(N[C@H](C)c3cccc(-c4cnn(C)c4)c3)c2cc1OC
InChIInChI=1S/C22H22ClN5O2/c1-13(14-6-5-7-15(8-14)16-11-24-28(2)12-16)25-21-17-9-19(29-3)20(30-4)10-18(17)26-22(23)27-21/h5-13H,1-4H3,(H,25,26,27)/t13-/m1/s1
InChIKeyBDWPFOPKBJIHQC-CYBMUJFWSA-N
MW423.90 g/mol
LogP4.87
Rot. Bonds6

About 2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine

2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 169132994) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
PubChem CID169132994
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(Cl)nc(N[C@H](C)c3cccc(-c4cnn(C)c4)c3)c2cc1OC
InChIInChI=1S/C22H22ClN5O2/c1-13(14-6-5-7-15(8-14)16-11-24-28(2)12-16)25-21-17-9-19(29-3)20(30-4)10-18(17)26-22(23)27-21/h5-13H,1-4H3,(H,25,26,27)/t13-/m1/s1
InChIKeyBDWPFOPKBJIHQC-CYBMUJFWSA-N
XLogP4.87
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzhydryl-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693150
6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine
CID 135336379
N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine
CID 169133018
6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine
CID 135336591
2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 70977543
7-methoxy-2-methyl-4-[[(1R)-1-[3-(1H-pyrazol-4-yl)phenyl]ethyl]amino]quinazolin-6-ol
CID 135336440
[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol
CID 146197308
N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336581
N-[(1R)-1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 171051525
7-methoxy-2-methyl-4-[[(1R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]amino]quinazolin-6-ol
CID 142432724
6-(3-fluorophenyl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70976846
6,7-dimethoxy-2-methyl-N-[1-(2-methylindazol-7-yl)ethyl]quinazolin-4-amine
CID 146197421

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine (CID 169132994) is 2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine is COc1cc2nc(Cl)nc(N[C@H](C)c3cccc(-c4cnn(C)c4)c3)c2cc1OC.
What is the InChIKey of 2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is BDWPFOPKBJIHQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-13(14-6-5-7-15(8-14)16-11-24-28(2)12-16)25-21-17-9-19(29-3)20(30-4)10-18(17)26-22(23)27-21/h5-13H,1-4H3,(H,25,26,27)/t13-/m1/s1.
What are the key properties of 2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine?
2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 423.90 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 169132994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).