4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine

C33H36F2N6O — CID 171748799

IUPAC4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine
SMILESNc1cc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2ccccc2c1
InChIInChI=1S/C33H36F2N6O/c34-21-16-33(11-3-12-41(33)17-21)19-42-32-38-30-27(31(39-32)40-13-10-23-6-7-24(18-40)37-23)9-8-26(29(30)35)28-15-22(36)14-20-4-1-2-5-25(20)28/h1-2,4-5,8-9,14-15,21,23-24,37H,3,6-7,10-13,16-19,36H2/t21-,23-,24+,33+/m1/s1
InChIKeyGJWRIBRIJOTCJF-QIADBOHBSA-N
MW570.69 g/mol
LogP5.46
Rot. Bonds5

About 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine

4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine (PubChem CID 171748799) has the molecular formula C33H36F2N6O and a molecular weight of 570.69 g/mol. Its IUPAC name is 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine.

Molecular Properties

Compound Name4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine
PubChem CID171748799
Molecular FormulaC33H36F2N6O
Molecular Weight570.69 g/mol
Exact Mass570.29
IUPAC Name4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine
SMILESNc1cc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2ccccc2c1
InChIInChI=1S/C33H36F2N6O/c34-21-16-33(11-3-12-41(33)17-21)19-42-32-38-30-27(31(39-32)40-13-10-23-6-7-24(18-40)37-23)9-8-26(29(30)35)28-15-22(36)14-20-4-1-2-5-25(20)28/h1-2,4-5,8-9,14-15,21,23-24,37H,3,6-7,10-13,16-19,36H2/t21-,23-,24+,33+/m1/s1
InChIKeyGJWRIBRIJOTCJF-QIADBOHBSA-N
XLogP5.46
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine?
The IUPAC name of 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine (CID 171748799) is 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine.
What is the SMILES notation for 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine?
The canonical SMILES for 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine is Nc1cc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2ccccc2c1.
What is the InChIKey of 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine?
The InChIKey is GJWRIBRIJOTCJF-QIADBOHBSA-N. The full InChI is InChI=1S/C33H36F2N6O/c34-21-16-33(11-3-12-41(33)17-21)19-42-32-38-30-27(31(39-32)40-13-10-23-6-7-24(18-40)37-23)9-8-26(29(30)35)28-15-22(36)14-20-4-1-2-5-25(20)28/h1-2,4-5,8-9,14-15,21,23-24,37H,3,6-7,10-13,16-19,36H2/t21-,23-,24+,33+/m1/s1.
What are the key properties of 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine?
4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine has a molecular weight of 570.69 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine is sourced from PubChem (CID 171748799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).