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

C21H17ClFN7O — CID 59400293

IUPAC[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone
SMILESNc1nc(NC2Cc3ccccc3N(C(=O)c3c(F)cccc3Cl)C2)c2cn[nH]c2n1
InChIInChI=1S/C21H17ClFN7O/c22-14-5-3-6-15(23)17(14)20(31)30-10-12(8-11-4-1-2-7-16(11)30)26-18-13-9-25-29-19(13)28-21(24)27-18/h1-7,9,12H,8,10H2,(H4,24,25,26,27,28,29)
InChIKeyBQZBXTONWZCKGE-UHFFFAOYSA-N
MW437.87 g/mol
LogP3.41
Rot. Bonds3

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

[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone (PubChem CID 59400293) has the molecular formula C21H17ClFN7O and a molecular weight of 437.87 g/mol. Its IUPAC name is [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone
PubChem CID59400293
Molecular FormulaC21H17ClFN7O
Molecular Weight437.87 g/mol
Exact Mass437.12
IUPAC Name[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone
SMILESNc1nc(NC2Cc3ccccc3N(C(=O)c3c(F)cccc3Cl)C2)c2cn[nH]c2n1
InChIInChI=1S/C21H17ClFN7O/c22-14-5-3-6-15(23)17(14)20(31)30-10-12(8-11-4-1-2-7-16(11)30)26-18-13-9-25-29-19(13)28-21(24)27-18/h1-7,9,12H,8,10H2,(H4,24,25,26,27,28,29)
InChIKeyBQZBXTONWZCKGE-UHFFFAOYSA-N
XLogP3.41
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The IUPAC name of [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone (CID 59400293) is [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone.
What is the SMILES notation for [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The canonical SMILES for [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone is Nc1nc(NC2Cc3ccccc3N(C(=O)c3c(F)cccc3Cl)C2)c2cn[nH]c2n1.
What is the InChIKey of [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The InChIKey is BQZBXTONWZCKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O/c22-14-5-3-6-15(23)17(14)20(31)30-10-12(8-11-4-1-2-7-16(11)30)26-18-13-9-25-29-19(13)28-21(24)27-18/h1-7,9,12H,8,10H2,(H4,24,25,26,27,28,29).
What are the key properties of [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone has a molecular weight of 437.87 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone is sourced from PubChem (CID 59400293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).