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

C34H38F2N6O — CID 171748793

IUPAC4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc(N3CC[C@@H]4CC[C@H](C3)N4)c3ccc(-c4cc(N)cc5cccc(F)c45)c(F)c3n2)C1
InChIInChI=1S/C34H38F2N6O/c1-20-16-34(11-3-12-42(34)17-20)19-43-33-39-31-26(32(40-33)41-13-10-23-6-7-24(18-41)38-23)9-8-25(30(31)36)27-15-22(37)14-21-4-2-5-28(35)29(21)27/h2,4-5,8-9,14-15,20,23-24,38H,3,6-7,10-13,16-19,37H2,1H3/t20-,23+,24-,34+/m1/s1
InChIKeySGZYGOKPRQJUEB-KNTRIHRQSA-N
MW584.72 g/mol
LogP5.89
Rot. Bonds5

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

4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine (PubChem CID 171748793) has the molecular formula C34H38F2N6O and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine.

Molecular Properties

Compound Name4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine
PubChem CID171748793
Molecular FormulaC34H38F2N6O
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC Name4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc(N3CC[C@@H]4CC[C@H](C3)N4)c3ccc(-c4cc(N)cc5cccc(F)c45)c(F)c3n2)C1
InChIInChI=1S/C34H38F2N6O/c1-20-16-34(11-3-12-42(34)17-20)19-43-33-39-31-26(32(40-33)41-13-10-23-6-7-24(18-41)38-23)9-8-25(30(31)36)27-15-22(37)14-21-4-2-5-28(35)29(21)27/h2,4-5,8-9,14-15,20,23-24,38H,3,6-7,10-13,16-19,37H2,1H3/t20-,23+,24-,34+/m1/s1
InChIKeySGZYGOKPRQJUEB-KNTRIHRQSA-N
XLogP5.89
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine?
The IUPAC name of 4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine (CID 171748793) is 4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine.
What is the SMILES notation for 4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine?
The canonical SMILES for 4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine is C[C@H]1CN2CCC[C@@]2(COc2nc(N3CC[C@@H]4CC[C@H](C3)N4)c3ccc(-c4cc(N)cc5cccc(F)c45)c(F)c3n2)C1.
What is the InChIKey of 4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine?
The InChIKey is SGZYGOKPRQJUEB-KNTRIHRQSA-N. The full InChI is InChI=1S/C34H38F2N6O/c1-20-16-34(11-3-12-42(34)17-20)19-43-33-39-31-26(32(40-33)41-13-10-23-6-7-24(18-41)38-23)9-8-25(30(31)36)27-15-22(37)14-21-4-2-5-28(35)29(21)27/h2,4-5,8-9,14-15,20,23-24,38H,3,6-7,10-13,16-19,37H2,1H3/t20-,23+,24-,34+/m1/s1.
What are the key properties of 4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine?
4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine has a molecular weight of 584.72 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-amine is sourced from PubChem (CID 171748793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).