1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone

C22H20ClN7O2 — CID 59400123

IUPAC1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone
SMILESNc1nc(NC2Cc3ccccc3N(C(=O)COc3cccc(Cl)c3)C2)c2cn[nH]c2n1
InChIInChI=1S/C22H20ClN7O2/c23-14-5-3-6-16(9-14)32-12-19(31)30-11-15(8-13-4-1-2-7-18(13)30)26-20-17-10-25-29-21(17)28-22(24)27-20/h1-7,9-10,15H,8,11-12H2,(H4,24,25,26,27,28,29)
InChIKeyDBEQSXOCWHDDNS-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.04
Rot. Bonds5

About 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone

1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone (PubChem CID 59400123) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone
PubChem CID59400123
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone
SMILESNc1nc(NC2Cc3ccccc3N(C(=O)COc3cccc(Cl)c3)C2)c2cn[nH]c2n1
InChIInChI=1S/C22H20ClN7O2/c23-14-5-3-6-16(9-14)32-12-19(31)30-11-15(8-13-4-1-2-7-18(13)30)26-20-17-10-25-29-21(17)28-22(24)27-20/h1-7,9-10,15H,8,11-12H2,(H4,24,25,26,27,28,29)
InChIKeyDBEQSXOCWHDDNS-UHFFFAOYSA-N
XLogP3.04
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone with MolForge

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Related Compounds

ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate
CID 59400147
4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59400078
4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 157232515
1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(2-chlorophenyl)urea
CID 59400205
4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59400238
1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea
CID 59400084
4-N-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59400068
1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(9H-fluoren-2-yl)urea
CID 59400268
1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine
CID 46834684
1-[4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(9H-fluoren-2-yl)urea
CID 59400305
4-[2-(3-chlorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46570720
N-[1-(2-quinolin-8-yloxyacetyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide
CID 154806574

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone?
The IUPAC name of 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone (CID 59400123) is 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone?
The canonical SMILES for 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone is Nc1nc(NC2Cc3ccccc3N(C(=O)COc3cccc(Cl)c3)C2)c2cn[nH]c2n1.
What is the InChIKey of 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone?
The InChIKey is DBEQSXOCWHDDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c23-14-5-3-6-16(9-14)32-12-19(31)30-11-15(8-13-4-1-2-7-18(13)30)26-20-17-10-25-29-21(17)28-22(24)27-20/h1-7,9-10,15H,8,11-12H2,(H4,24,25,26,27,28,29).
What are the key properties of 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone?
1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone has a molecular weight of 449.90 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone is sourced from PubChem (CID 59400123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).