4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

C34H31F3N6O — CID 171594745

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3ccc4c(N5CC6C=CC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H31F3N6O/c1-2-24-28(36)9-4-19-12-21(38)13-27(29(19)24)25-7-8-26-31(30(25)37)40-33(41-32(26)42-16-22-5-6-23(17-42)39-22)44-18-34-10-3-11-43(34)15-20(35)14-34/h1,4-9,12-13,20,22-23,39H,3,10-11,14-18,38H2/t20-,22?,23?,34+/m1/s1
InChIKeyKMDXVMSKXYOYJO-KKFWLXDJSA-N
MW596.66 g/mol
LogP4.96
Rot. Bonds5

About 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 171594745) has the molecular formula C34H31F3N6O and a molecular weight of 596.66 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
PubChem CID171594745
Molecular FormulaC34H31F3N6O
Molecular Weight596.66 g/mol
Exact Mass596.25
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3ccc4c(N5CC6C=CC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H31F3N6O/c1-2-24-28(36)9-4-19-12-21(38)13-27(29(19)24)25-7-8-26-31(30(25)37)40-33(41-32(26)42-16-22-5-6-23(17-42)39-22)44-18-34-10-3-11-43(34)15-20(35)14-34/h1,4-9,12-13,20,22-23,39H,3,10-11,14-18,38H2/t20-,22?,23?,34+/m1/s1
InChIKeyKMDXVMSKXYOYJO-KKFWLXDJSA-N
XLogP4.96
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 171594745) is 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(-c3ccc4c(N5CC6C=CC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?
The InChIKey is KMDXVMSKXYOYJO-KKFWLXDJSA-N. The full InChI is InChI=1S/C34H31F3N6O/c1-2-24-28(36)9-4-19-12-21(38)13-27(29(19)24)25-7-8-26-31(30(25)37)40-33(41-32(26)42-16-22-5-6-23(17-42)39-22)44-18-34-10-3-11-43(34)15-20(35)14-34/h1,4-9,12-13,20,22-23,39H,3,10-11,14-18,38H2/t20-,22?,23?,34+/m1/s1.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?
4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 596.66 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 171594745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).