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]-5-ethylnaphthalen-2-amine

C35H40F2N6O — CID 171748798

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]-5-ethylnaphthalen-2-amine
SMILESCCc1cccc2cc(N)cc(-c3ccc4c(N5CC[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H40F2N6O/c1-2-21-5-3-6-22-15-24(38)16-29(30(21)22)27-9-10-28-32(31(27)37)40-34(44-20-35-12-4-13-43(35)18-23(36)17-35)41-33(28)42-14-11-25-7-8-26(19-42)39-25/h3,5-6,9-10,15-16,23,25-26,39H,2,4,7-8,11-14,17-20,38H2,1H3/t23-,25-,26+,35+/m1/s1
InChIKeyZLXYTCRNUGZNDH-KJEYBSIBSA-N
MW598.74 g/mol
LogP6.02
Rot. Bonds6

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]-5-ethylnaphthalen-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]-5-ethylnaphthalen-2-amine (PubChem CID 171748798) has the molecular formula C35H40F2N6O and a molecular weight of 598.74 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]-5-ethylnaphthalen-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]-5-ethylnaphthalen-2-amine
PubChem CID171748798
Molecular FormulaC35H40F2N6O
Molecular Weight598.74 g/mol
Exact Mass598.32
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]-5-ethylnaphthalen-2-amine
SMILESCCc1cccc2cc(N)cc(-c3ccc4c(N5CC[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H40F2N6O/c1-2-21-5-3-6-22-15-24(38)16-29(30(21)22)27-9-10-28-32(31(27)37)40-34(44-20-35-12-4-13-43(35)18-23(36)17-35)41-33(28)42-14-11-25-7-8-26(19-42)39-25/h3,5-6,9-10,15-16,23,25-26,39H,2,4,7-8,11-14,17-20,38H2,1H3/t23-,25-,26+,35+/m1/s1
InChIKeyZLXYTCRNUGZNDH-KJEYBSIBSA-N
XLogP6.02
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 56.02
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]-5-ethylnaphthalen-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]-5-ethylnaphthalen-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]-5-ethylnaphthalen-2-amine (CID 171748798) 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]-5-ethylnaphthalen-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]-5-ethylnaphthalen-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]-5-ethylnaphthalen-2-amine is CCc1cccc2cc(N)cc(-c3ccc4c(N5CC[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
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]-5-ethylnaphthalen-2-amine?
The InChIKey is ZLXYTCRNUGZNDH-KJEYBSIBSA-N. The full InChI is InChI=1S/C35H40F2N6O/c1-2-21-5-3-6-22-15-24(38)16-29(30(21)22)27-9-10-28-32(31(27)37)40-34(44-20-35-12-4-13-43(35)18-23(36)17-35)41-33(28)42-14-11-25-7-8-26(19-42)39-25/h3,5-6,9-10,15-16,23,25-26,39H,2,4,7-8,11-14,17-20,38H2,1H3/t23-,25-,26+,35+/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]-5-ethylnaphthalen-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]-5-ethylnaphthalen-2-amine has a molecular weight of 598.74 g/mol, XLogP of 6.02, 6 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]-5-ethylnaphthalen-2-amine is sourced from PubChem (CID 171748798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).