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

C21H16ClF2N7O — CID 59400111

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

[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(3-chloro-2,6-difluorophenyl)methanone (PubChem CID 59400111) has the molecular formula C21H16ClF2N7O and a molecular weight of 455.86 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]-(3-chloro-2,6-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(3-chloro-2,6-difluorophenyl)methanone
• PubChem CID: 59400111
• Molecular Formula: C21H16ClF2N7O
• Molecular Weight: 455.86 g/mol
• Exact Mass: 455.11
• IUPAC Name: [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(3-chloro-2,6-difluorophenyl)methanone
• SMILES: Nc1nc(NC2Cc3ccccc3N(C(=O)c3c(F)ccc(Cl)c3F)C2)c2cn[nH]c2n1
• InChI: InChI=1S/C21H16ClF2N7O/c22-13-5-6-14(23)16(17(13)24)20(32)31-9-11(7-10-3-1-2-4-15(10)31)27-18-12-8-26-30-19(12)29-21(25)28-18/h1-6,8,11H,7,9H2,(H4,25,26,27,28,29,30)
• InChIKey: IYSJMZLSFQULIH-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.86
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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]-(3-chloro-2,6-difluorophenyl)methanone?

The IUPAC name of [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(3-chloro-2,6-difluorophenyl)methanone (CID 59400111) is [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(3-chloro-2,6-difluorophenyl)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]-(3-chloro-2,6-difluorophenyl)methanone?

The canonical SMILES for [3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(3-chloro-2,6-difluorophenyl)methanone is Nc1nc(NC2Cc3ccccc3N(C(=O)c3c(F)ccc(Cl)c3F)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]-(3-chloro-2,6-difluorophenyl)methanone?

The InChIKey is IYSJMZLSFQULIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N7O/c22-13-5-6-14(23)16(17(13)24)20(32)31-9-11(7-10-3-1-2-4-15(10)31)27-18-12-8-26-30-19(12)29-21(25)28-18/h1-6,8,11H,7,9H2,(H4,25,26,27,28,29,30).

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]-(3-chloro-2,6-difluorophenyl)methanone?

[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(3-chloro-2,6-difluorophenyl)methanone has a molecular weight of 455.86 g/mol, XLogP of 3.55, 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]-(3-chloro-2,6-difluorophenyl)methanone is sourced from PubChem (CID 59400111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).