4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

C35H31F3N6O — CID 172991640

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3c(F)cc4c(N5CC6C=CC(C5)N6)nc(OC[C@]56CCCN5CC(=C)C6)nc4c3F)c12
InChIInChI=1S/C35H31F3N6O/c1-3-24-27(36)8-5-20-11-21(39)12-25(29(20)24)30-28(37)13-26-32(31(30)38)41-34(42-33(26)43-16-22-6-7-23(17-43)40-22)45-18-35-9-4-10-44(35)15-19(2)14-35/h1,5-8,11-13,22-23,40H,2,4,9-10,14-18,39H2/t22?,23?,35-/m1/s1
InChIKeyDLVMSDDKRWRKKQ-QFSUYYACSA-N
MW608.67 g/mol
LogP5.32
Rot. Bonds5

About 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 172991640) has the molecular formula C35H31F3N6O and a molecular weight of 608.67 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
PubChem CID172991640
Molecular FormulaC35H31F3N6O
Molecular Weight608.67 g/mol
Exact Mass608.25
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3c(F)cc4c(N5CC6C=CC(C5)N6)nc(OC[C@]56CCCN5CC(=C)C6)nc4c3F)c12
InChIInChI=1S/C35H31F3N6O/c1-3-24-27(36)8-5-20-11-21(39)12-25(29(20)24)30-28(37)13-26-32(31(30)38)41-34(42-33(26)43-16-22-6-7-23(17-43)40-22)45-18-35-9-4-10-44(35)15-19(2)14-35/h1,5-8,11-13,22-23,40H,2,4,9-10,14-18,39H2/t22?,23?,35-/m1/s1
InChIKeyDLVMSDDKRWRKKQ-QFSUYYACSA-N
XLogP5.32
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.32
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)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 172991640) is 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(-c3c(F)cc4c(N5CC6C=CC(C5)N6)nc(OC[C@]56CCCN5CC(=C)C6)nc4c3F)c12.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?
The InChIKey is DLVMSDDKRWRKKQ-QFSUYYACSA-N. The full InChI is InChI=1S/C35H31F3N6O/c1-3-24-27(36)8-5-20-11-21(39)12-25(29(20)24)30-28(37)13-26-32(31(30)38)41-34(42-33(26)43-16-22-6-7-23(17-43)40-22)45-18-35-9-4-10-44(35)15-19(2)14-35/h1,5-8,11-13,22-23,40H,2,4,9-10,14-18,39H2/t22?,23?,35-/m1/s1.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 608.67 g/mol, XLogP of 5.32, 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)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 172991640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).