4-[6-chloro-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

C34H30ClF3N6O — CID 171594799

IUPAC4-[6-chloro-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(-c3c(Cl)cc4c(N5CC6C=CC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H30ClF3N6O/c1-2-23-27(37)7-4-18-10-20(39)11-24(28(18)23)29-26(35)12-25-31(30(29)38)41-33(42-32(25)43-15-21-5-6-22(16-43)40-21)45-17-34-8-3-9-44(34)14-19(36)13-34/h1,4-7,10-12,19,21-22,40H,3,8-9,13-17,39H2/t19-,21?,22?,34+/m1/s1
InChIKeyCDEDZZHXYFEERO-WMKNCENPSA-N
MW631.10 g/mol
LogP5.62
Rot. Bonds5

About 4-[6-chloro-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-[6-chloro-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 171594799) has the molecular formula C34H30ClF3N6O and a molecular weight of 631.10 g/mol. Its IUPAC name is 4-[6-chloro-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-[6-chloro-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 CID171594799
Molecular FormulaC34H30ClF3N6O
Molecular Weight631.10 g/mol
Exact Mass630.21
IUPAC Name4-[6-chloro-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(-c3c(Cl)cc4c(N5CC6C=CC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H30ClF3N6O/c1-2-23-27(37)7-4-18-10-20(39)11-24(28(18)23)29-26(35)12-25-31(30(29)38)41-33(42-32(25)43-15-21-5-6-22(16-43)40-21)45-17-34-8-3-9-44(34)14-19(36)13-34/h1,4-7,10-12,19,21-22,40H,3,8-9,13-17,39H2/t19-,21?,22?,34+/m1/s1
InChIKeyCDEDZZHXYFEERO-WMKNCENPSA-N
XLogP5.62
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.10
LogP ≤ 55.62
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-[6-chloro-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-[6-chloro-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-[6-chloro-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 171594799) is 4-[6-chloro-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-[6-chloro-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-[6-chloro-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(-c3c(Cl)cc4c(N5CC6C=CC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[6-chloro-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 CDEDZZHXYFEERO-WMKNCENPSA-N. The full InChI is InChI=1S/C34H30ClF3N6O/c1-2-23-27(37)7-4-18-10-20(39)11-24(28(18)23)29-26(35)12-25-31(30(29)38)41-33(42-32(25)43-15-21-5-6-22(16-43)40-21)45-17-34-8-3-9-44(34)14-19(36)13-34/h1,4-7,10-12,19,21-22,40H,3,8-9,13-17,39H2/t19-,21?,22?,34+/m1/s1.
What are the key properties of 4-[6-chloro-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-[6-chloro-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 631.10 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-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 171594799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).