1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine

C29H30ClFN6 — CID 170095925

IUPAC1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(c2nc(N3CC4CNCC4C3)c3cc(Cl)c(-c4cccc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C29H30ClFN6/c1-35(2)20-15-37(16-20)29-33-27-23(28(34-29)36-13-18-11-32-12-19(18)14-36)10-24(30)25(26(27)31)22-9-5-7-17-6-3-4-8-21(17)22/h3-10,18-20,32H,11-16H2,1-2H3
InChIKeyXVQSAZMBUSCDMQ-UHFFFAOYSA-N
MW517.05 g/mol
LogP4.65
Rot. Bonds4

About 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine

1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine (PubChem CID 170095925) has the molecular formula C29H30ClFN6 and a molecular weight of 517.05 g/mol. Its IUPAC name is 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
PubChem CID170095925
Molecular FormulaC29H30ClFN6
Molecular Weight517.05 g/mol
Exact Mass516.22
IUPAC Name1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(c2nc(N3CC4CNCC4C3)c3cc(Cl)c(-c4cccc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C29H30ClFN6/c1-35(2)20-15-37(16-20)29-33-27-23(28(34-29)36-13-18-11-32-12-19(18)14-36)10-24(30)25(26(27)31)22-9-5-7-17-6-3-4-8-21(17)22/h3-10,18-20,32H,11-16H2,1-2H3
InChIKeyXVQSAZMBUSCDMQ-UHFFFAOYSA-N
XLogP4.65
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine (CID 170095925) is 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine is CN(C)C1CN(c2nc(N3CC4CNCC4C3)c3cc(Cl)c(-c4cccc5ccccc45)c(F)c3n2)C1.
What is the InChIKey of 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The InChIKey is XVQSAZMBUSCDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6/c1-35(2)20-15-37(16-20)29-33-27-23(28(34-29)36-13-18-11-32-12-19(18)14-36)10-24(30)25(26(27)31)22-9-5-7-17-6-3-4-8-21(17)22/h3-10,18-20,32H,11-16H2,1-2H3.
What are the key properties of 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine has a molecular weight of 517.05 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 170095925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).